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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/akt3-56114d51/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/akt3-56114d51/inputs/seq.fa: 2 curr_seq: _GCAGCUCCAACUUAUAUAAUU_ curr_seq: _UUAUAUAAGUUGGAGCUGCGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGCUCCAACUUAUAUAAUU chainId: B, chainSeq: UUAUAUAAGUUGGAGCUGCGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 646.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400034 (E_RNA) where: Base-Base interactions energy: -3.707 where: short stacking energy: -3.707 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: 748.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -343.575726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.575726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.546191 (E_RNA) where: Base-Base interactions energy: -238.248 where: short stacking energy: -81.974 Base-Backbone interact. energy: -0.987 local terms energy: -122.991354 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 17.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -314.053657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.053657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.374195 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.734 local terms energy: -107.319389 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -354.310200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.310200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.213445 (E_RNA) where: Base-Base interactions energy: -237.300 where: short stacking energy: -68.496 Base-Backbone interact. energy: -0.890 local terms energy: -123.065881 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -334.566408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.566408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.498299 (E_RNA) where: Base-Base interactions energy: -240.031 where: short stacking energy: -91.888 Base-Backbone interact. energy: -0.262 local terms energy: -100.205574 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 5.932 (S_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: -347.684723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.684723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.289519 (E_RNA) where: Base-Base interactions energy: -247.956 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.057 local terms energy: -108.644312 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -307.311748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.311748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.125793 (E_RNA) where: Base-Base interactions energy: -212.961 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.724 local terms energy: -101.638529 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -248.003585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.003585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.886069 (E_RNA) where: Base-Base interactions energy: -152.819 where: short stacking energy: -62.125 Base-Backbone interact. energy: -1.104 local terms energy: -112.367934 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 17.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -255.112684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.112684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.065737 (E_RNA) where: Base-Base interactions energy: -185.326 where: short stacking energy: -55.830 Base-Backbone interact. energy: 1.875 local terms energy: -85.490774 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -210.074146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.074146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.069942 (E_RNA) where: Base-Base interactions energy: -132.116 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.282 local terms energy: -103.865935 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 25.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -249.953671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.953671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.221903 (E_RNA) where: Base-Base interactions energy: -165.292 where: short stacking energy: -54.626 Base-Backbone interact. energy: -0.330 local terms energy: -96.599513 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -357.225981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.225981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.167718 (E_RNA) where: Base-Base interactions energy: -259.833 where: short stacking energy: -92.493 Base-Backbone interact. energy: 0.740 local terms energy: -113.066272 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 11.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -385.452423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.452423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.012747 (E_RNA) where: Base-Base interactions energy: -272.391 where: short stacking energy: -100.020 Base-Backbone interact. energy: -0.009 local terms energy: -119.654893 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -368.476369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.476369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.006003 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.279 local terms energy: -109.512757 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 4.530 (S_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: 3 Temperature: 1.050000 Total energy: -346.640559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.640559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.258595 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -70.950 Base-Backbone interact. energy: -1.583 local terms energy: -99.201081 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -326.258463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.258463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578675 (E_RNA) where: Base-Base interactions energy: -225.278 where: short stacking energy: -86.495 Base-Backbone interact. energy: -0.124 local terms energy: -105.971319 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -298.499854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.499854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.238691 (E_RNA) where: Base-Base interactions energy: -217.486 where: short stacking energy: -72.948 Base-Backbone interact. energy: 0.608 local terms energy: -92.361273 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 10.739 (S_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: 3 Temperature: 1.200000 Total energy: -306.462002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.462002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.800960 (E_RNA) where: Base-Base interactions energy: -213.887 where: short stacking energy: -87.221 Base-Backbone interact. energy: -1.414 local terms energy: -108.499697 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 17.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -289.910299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.910299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.700231 (E_RNA) where: Base-Base interactions energy: -202.449 where: short stacking energy: -69.863 Base-Backbone interact. energy: 0.192 local terms energy: -105.707423 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 17.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -253.213973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.213973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.581721 (E_RNA) where: Base-Base interactions energy: -179.057 where: short stacking energy: -72.531 Base-Backbone interact. energy: -1.266 local terms energy: -84.665353 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 11.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -312.886612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.886612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.085953 (E_RNA) where: Base-Base interactions energy: -236.469 where: short stacking energy: -80.962 Base-Backbone interact. energy: -0.027 local terms energy: -82.654097 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -401.305490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.933885 (E_RNA) where: Base-Base interactions energy: -286.843 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.024 local terms energy: -122.805142 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -372.783555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.783555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.500234 (E_RNA) where: Base-Base interactions energy: -273.713 where: short stacking energy: -103.303 Base-Backbone interact. energy: 0.049 local terms energy: -105.925903 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -397.328521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.328521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.919997 (E_RNA) where: Base-Base interactions energy: -275.400 where: short stacking energy: -102.321 Base-Backbone interact. energy: -1.036 local terms energy: -126.484163 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -357.812727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.812727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.746289 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -86.627 Base-Backbone interact. energy: -0.906 local terms energy: -96.269027 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -326.546815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.546815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.387644 (E_RNA) where: Base-Base interactions energy: -250.514 where: short stacking energy: -86.576 Base-Backbone interact. energy: 1.668 local terms energy: -86.521312 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -312.677710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.677710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.145348 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.824 local terms energy: -93.594512 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -310.294811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.294811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.255135 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -85.096 Base-Backbone interact. energy: -1.440 local terms energy: -105.389713 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 17.960 (S_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: 4 Temperature: 1.250000 Total energy: -312.482144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.482144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.517921 (E_RNA) where: Base-Base interactions energy: -218.927 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.310 local terms energy: -102.281550 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 9.036 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -382.628554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.628554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416554 (E_RNA) where: Base-Base interactions energy: -286.725 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.113 local terms energy: -101.579095 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -308.610737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.610737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.683928 (E_RNA) where: Base-Base interactions energy: -211.502 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.457 local terms energy: -119.011889 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 21.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -410.564268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.564268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.366690 (E_RNA) where: Base-Base interactions energy: -293.421 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.295 local terms energy: -121.783301 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -403.386293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.386293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.370930 (E_RNA) where: Base-Base interactions energy: -285.435 where: short stacking energy: -112.208 Base-Backbone interact. energy: 0.211 local terms energy: -125.146201 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 6.985 (S_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: -411.760041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.760041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.991675 (E_RNA) where: Base-Base interactions energy: -315.823 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.251 local terms energy: -98.917853 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -398.388084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.388084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.626053 (E_RNA) where: Base-Base interactions energy: -289.286 where: short stacking energy: -97.919 Base-Backbone interact. energy: -0.816 local terms energy: -119.524031 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -355.586404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.586404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.912060 (E_RNA) where: Base-Base interactions energy: -270.553 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.254 local terms energy: -99.104436 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 14.326 (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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -284.415187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.415187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.232589 (E_RNA) where: Base-Base interactions energy: -197.931 where: short stacking energy: -50.740 Base-Backbone interact. energy: 1.047 local terms energy: -99.959276 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 11.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -296.051646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.051646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.644883 (E_RNA) where: Base-Base interactions energy: -219.346 where: short stacking energy: -76.502 Base-Backbone interact. energy: -1.877 local terms energy: -92.422132 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 17.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -401.880013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.880013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.591236 (E_RNA) where: Base-Base interactions energy: -301.083 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.543 local terms energy: -103.965089 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -278.907453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.907453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.851363 (E_RNA) where: Base-Base interactions energy: -202.143 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.108 local terms energy: -87.993901 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -392.911435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.911435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.982472 (E_RNA) where: Base-Base interactions energy: -281.158 where: short stacking energy: -110.684 Base-Backbone interact. energy: -0.825 local terms energy: -119.347218 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 8.071 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -405.374925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.374925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.508125 (E_RNA) where: Base-Base interactions energy: -276.779 where: short stacking energy: -100.185 Base-Backbone interact. energy: 0.127 local terms energy: -133.855522 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -417.643266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.643266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.902980 (E_RNA) where: Base-Base interactions energy: -303.164 where: short stacking energy: -119.367 Base-Backbone interact. energy: 2.013 local terms energy: -124.752030 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -425.014505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.014505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.012652 (E_RNA) where: Base-Base interactions energy: -319.001 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.359 local terms energy: -109.464065 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -409.591846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.591846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.308969 (E_RNA) where: Base-Base interactions energy: -306.885 where: short stacking energy: -116.441 Base-Backbone interact. energy: 1.652 local terms energy: -113.667699 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -360.021040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.021040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.949839 (E_RNA) where: Base-Base interactions energy: -259.897 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.981 local terms energy: -106.072493 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -313.583787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.583787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.291408 (E_RNA) where: Base-Base interactions energy: -240.344 where: short stacking energy: -89.264 Base-Backbone interact. energy: -0.034 local terms energy: -89.913782 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 16.708 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -455.068232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.068232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.924315 (E_RNA) where: Base-Base interactions energy: -336.627 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.042 local terms energy: -120.255431 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -34.604 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -289.189185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.189185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.241995 (E_RNA) where: Base-Base interactions energy: -200.565 where: short stacking energy: -66.261 Base-Backbone interact. energy: -1.013 local terms energy: -101.664139 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 14.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -469.987679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.987679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.229232 (E_RNA) where: Base-Base interactions energy: -351.314 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.092 local terms energy: -118.822872 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -41.162 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -285.591973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.591973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.614474 (E_RNA) where: Base-Base interactions energy: -197.809 where: short stacking energy: -58.974 Base-Backbone interact. energy: -0.435 local terms energy: -96.370184 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 9.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -408.503816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.503816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.410659 (E_RNA) where: Base-Base interactions energy: -304.275 where: short stacking energy: -105.972 Base-Backbone interact. energy: -0.303 local terms energy: -108.832686 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 4.907 (S_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: 7 Temperature: 0.950000 Total energy: -428.030682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.030682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.195359 (E_RNA) where: Base-Base interactions energy: -314.813 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.489 local terms energy: -119.784413 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -404.769236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.769236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.799694 (E_RNA) where: Base-Base interactions energy: -286.263 where: short stacking energy: -104.758 Base-Backbone interact. energy: 0.571 local terms energy: -124.107933 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 5.030 (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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -442.141149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.141149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.438531 (E_RNA) where: Base-Base interactions energy: -326.980 where: short stacking energy: -116.648 Base-Backbone interact. energy: -1.095 local terms energy: -120.506494 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -366.767052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.767052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.505105 (E_RNA) where: Base-Base interactions energy: -276.416 where: short stacking energy: -82.333 Base-Backbone interact. energy: -0.122 local terms energy: -98.967210 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 8.738 (S_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: 7 Temperature: 1.150000 Total energy: -466.526847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.526847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.938099 (E_RNA) where: Base-Base interactions energy: -345.163 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.017 local terms energy: -122.757940 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -309.541925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.541925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.937700 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -86.064 Base-Backbone interact. energy: -1.610 local terms energy: -95.586482 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -500.072373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.072373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.371582 (E_RNA) where: Base-Base interactions energy: -363.576 where: short stacking energy: -141.676 Base-Backbone interact. energy: -0.013 local terms energy: -136.782237 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -45.717 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -338.323763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.323763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.392101 (E_RNA) where: Base-Base interactions energy: -239.240 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.740 local terms energy: -110.634959 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -294.618897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.618897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.845790 (E_RNA) where: Base-Base interactions energy: -195.631 where: short stacking energy: -68.296 Base-Backbone interact. energy: 0.376 local terms energy: -106.590737 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -441.188968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.188968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.514244 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.844 local terms energy: -124.643894 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -393.787278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.007821 (E_RNA) where: Base-Base interactions energy: -291.785 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.347 local terms energy: -107.876077 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 6.221 (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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -403.437763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.437763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.510862 (E_RNA) where: Base-Base interactions energy: -280.025 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.732 local terms energy: -133.753965 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 11.073 (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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -391.730330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.730330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.959782 (E_RNA) where: Base-Base interactions energy: -283.373 where: short stacking energy: -101.836 Base-Backbone interact. energy: 3.769 local terms energy: -121.355956 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 9.229 (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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -497.128725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.155172 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.650 local terms energy: -135.744624 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 3.026 (S_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: 8 Temperature: 1.150000 Total energy: -406.973937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.973937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.982114 (E_RNA) where: Base-Base interactions energy: -293.705 where: short stacking energy: -108.538 Base-Backbone interact. energy: -1.278 local terms energy: -120.999267 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 9.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -502.799617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.211627 (E_RNA) where: Base-Base interactions energy: -367.636 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.205 local terms energy: -135.370464 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -354.946118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.946118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.377562 (E_RNA) where: Base-Base interactions energy: -253.284 where: short stacking energy: -87.139 Base-Backbone interact. energy: 1.200 local terms energy: -121.745000 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 17.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -375.126388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.126388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465154 (E_RNA) where: Base-Base interactions energy: -300.322 where: short stacking energy: -105.953 Base-Backbone interact. energy: -0.440 local terms energy: -81.893709 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -332.319388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.319388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.472235 (E_RNA) where: Base-Base interactions energy: -235.525 where: short stacking energy: -93.091 Base-Backbone interact. energy: 0.552 local terms energy: -107.499304 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -453.356313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.356313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.940289 (E_RNA) where: Base-Base interactions energy: -329.003 where: short stacking energy: -103.712 Base-Backbone interact. energy: -0.244 local terms energy: -125.693334 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -397.560721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.560721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.735371 (E_RNA) where: Base-Base interactions energy: -294.545 where: short stacking energy: -103.220 Base-Backbone interact. energy: 1.021 local terms energy: -111.677585 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -395.092117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.092117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.880770 (E_RNA) where: Base-Base interactions energy: -279.656 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.985 local terms energy: -122.240273 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -526.159162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.159162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.108641 (E_RNA) where: Base-Base interactions energy: -376.982 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.010 local terms energy: -151.116593 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 1.949 (S_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: 9 Temperature: 1.100000 Total energy: -414.918426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.918426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.172269 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.078 local terms energy: -117.564561 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -517.209590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.209590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.537404 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.002 local terms energy: -147.046202 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -397.002260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.002260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.384517 (E_RNA) where: Base-Base interactions energy: -280.340 where: short stacking energy: -96.325 Base-Backbone interact. energy: 0.638 local terms energy: -122.682971 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -410.195616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.195616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.671727 (E_RNA) where: Base-Base interactions energy: -295.660 where: short stacking energy: -112.578 Base-Backbone interact. energy: -0.562 local terms energy: -122.450141 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -338.035846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.035846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.478531 (E_RNA) where: Base-Base interactions energy: -255.847 where: short stacking energy: -100.402 Base-Backbone interact. energy: -0.671 local terms energy: -94.206072 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 12.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -376.575972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.243542 (E_RNA) where: Base-Base interactions energy: -274.071 where: short stacking energy: -91.616 Base-Backbone interact. energy: 0.185 local terms energy: -112.357778 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 9.668 (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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -396.241186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.241186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.837741 (E_RNA) where: Base-Base interactions energy: -290.834 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.260 local terms energy: -108.743374 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -445.223017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.223017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.089448 (E_RNA) where: Base-Base interactions energy: -314.593 where: short stacking energy: -96.959 Base-Backbone interact. energy: -0.615 local terms energy: -131.881219 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -535.753364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.753364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.258538 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -148.178 Base-Backbone interact. energy: 0.234 local terms energy: -148.970976 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -423.282591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.101988 (E_RNA) where: Base-Base interactions energy: -306.721 where: short stacking energy: -110.353 Base-Backbone interact. energy: 0.087 local terms energy: -121.467950 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -517.822444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.822444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.985915 (E_RNA) where: Base-Base interactions energy: -372.147 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.578 local terms energy: -145.260884 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -422.623957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.623957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.709218 (E_RNA) where: Base-Base interactions energy: -312.643 where: short stacking energy: -125.183 Base-Backbone interact. energy: 3.380 local terms energy: -119.446222 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -434.336168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.336168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.055560 (E_RNA) where: Base-Base interactions energy: -317.044 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.485 local terms energy: -123.525908 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 6.719 (S_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: 10 Temperature: 1.250000 Total energy: -381.236469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.236469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.896061 (E_RNA) where: Base-Base interactions energy: -276.270 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.228 local terms energy: -115.398058 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -372.166564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.196486 (E_RNA) where: Base-Base interactions energy: -262.659 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.029 local terms energy: -116.508527 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -307.901574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.901574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.598099 (E_RNA) where: Base-Base interactions energy: -235.781 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.052 local terms energy: -91.765474 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 19.697 (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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -420.052884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.052884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.114778 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -103.662 Base-Backbone interact. energy: -1.132 local terms energy: -125.891016 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -537.451712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.640529 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.022 local terms energy: -151.038818 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -426.940370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.940370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.333755 (E_RNA) where: Base-Base interactions energy: -310.523 where: short stacking energy: -102.545 Base-Backbone interact. energy: -0.874 local terms energy: -118.937322 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -532.980604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.980604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.603292 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.001 local terms energy: -142.947313 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -49.532 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -422.041096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.041096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.503591 (E_RNA) where: Base-Base interactions energy: -313.072 where: short stacking energy: -113.820 Base-Backbone interact. energy: 2.880 local terms energy: -117.311494 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 5.462 (S_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: 11 Temperature: 1.150000 Total energy: -444.760342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.760342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.074764 (E_RNA) where: Base-Base interactions energy: -315.167 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.250 local terms energy: -136.658265 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -400.034552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.034552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.647264 (E_RNA) where: Base-Base interactions energy: -278.581 where: short stacking energy: -113.408 Base-Backbone interact. energy: -0.051 local terms energy: -126.014720 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -385.640672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.153797 (E_RNA) where: Base-Base interactions energy: -274.259 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.321 local terms energy: -115.573847 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 4.513 (S_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: 11 Temperature: 1.300000 Total energy: -327.410725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.410725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.762075 (E_RNA) where: Base-Base interactions energy: -240.047 where: short stacking energy: -78.756 Base-Backbone interact. energy: -1.205 local terms energy: -96.510450 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 10.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -262.516669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.516669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.980319 (E_RNA) where: Base-Base interactions energy: -183.130 where: short stacking energy: -76.834 Base-Backbone interact. energy: -1.138 local terms energy: -95.712280 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 17.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -538.274334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.274334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977810 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -144.909 Base-Backbone interact. energy: 1.484 local terms energy: -149.862527 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -434.104512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.104512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.314996 (E_RNA) where: Base-Base interactions energy: -314.998 where: short stacking energy: -118.651 Base-Backbone interact. energy: 1.500 local terms energy: -130.418793 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -540.731974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.731974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.002664 (E_RNA) where: Base-Base interactions energy: -390.048 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.017 local terms energy: -150.937580 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -424.293986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.293986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.643338 (E_RNA) where: Base-Base interactions energy: -311.896 where: short stacking energy: -102.086 Base-Backbone interact. energy: 0.145 local terms energy: -113.892374 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -28.713 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: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -440.609384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.609384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.264282 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -114.130 Base-Backbone interact. energy: 0.187 local terms energy: -132.903297 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 4.655 (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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -425.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.402651 (E_RNA) where: Base-Base interactions energy: -302.657 where: short stacking energy: -111.417 Base-Backbone interact. energy: 0.447 local terms energy: -127.192806 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -413.229703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.229703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.132990 (E_RNA) where: Base-Base interactions energy: -300.909 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.446 local terms energy: -120.315068 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -424.611616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.611616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.517886 (E_RNA) where: Base-Base interactions energy: -302.817 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.035 local terms energy: -129.455468 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -338.078185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.078185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.556092 (E_RNA) where: Base-Base interactions energy: -235.644 where: short stacking energy: -88.096 Base-Backbone interact. energy: 0.265 local terms energy: -108.176411 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 5.478 (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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -315.547944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.547944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.628723 (E_RNA) where: Base-Base interactions energy: -235.292 where: short stacking energy: -100.883 Base-Backbone interact. energy: 1.959 local terms energy: -100.296088 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 18.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -540.831876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.975374 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.700 local terms energy: -156.659890 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -556.625386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766982 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.122 local terms energy: -162.203345 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.765 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -416.344535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.344535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.576764 (E_RNA) where: Base-Base interactions energy: -300.623 where: short stacking energy: -117.974 Base-Backbone interact. energy: -1.067 local terms energy: -122.886923 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 8.232 (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: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -453.345735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.345735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.227053 (E_RNA) where: Base-Base interactions energy: -335.795 where: short stacking energy: -126.271 Base-Backbone interact. energy: 0.388 local terms energy: -123.819426 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -432.339122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.339122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.987107 (E_RNA) where: Base-Base interactions energy: -309.634 where: short stacking energy: -111.110 Base-Backbone interact. energy: 0.094 local terms energy: -125.447460 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -430.083619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.083619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.963536 (E_RNA) where: Base-Base interactions energy: -308.814 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.128 local terms energy: -130.021432 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 8.880 (S_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: 13 Temperature: 1.200000 Total energy: -420.339257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.339257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.743883 (E_RNA) where: Base-Base interactions energy: -310.757 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.513 local terms energy: -119.473724 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 10.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -445.012951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.012951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.501611 (E_RNA) where: Base-Base interactions energy: -322.917 where: short stacking energy: -118.950 Base-Backbone interact. energy: 0.455 local terms energy: -124.039689 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 1.489 (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: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -421.454914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.454914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.000721 (E_RNA) where: Base-Base interactions energy: -309.996 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.331 local terms energy: -116.673138 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -339.517143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.517143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.738672 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -103.090 Base-Backbone interact. energy: 1.739 local terms energy: -91.165275 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 13.222 (S_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: 14 Temperature: 0.900000 Total energy: -561.187026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.187026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394903 (E_RNA) where: Base-Base interactions energy: -397.810 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.006 local terms energy: -163.578849 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.093 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -541.169933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.169933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996639 (E_RNA) where: Base-Base interactions energy: -387.888 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.190 local terms energy: -153.918704 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -475.165870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.165870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.200284 (E_RNA) where: Base-Base interactions energy: -349.240 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.005 local terms energy: -128.324525 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -406.812832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.812832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.680755 (E_RNA) where: Base-Base interactions energy: -305.847 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.479 local terms energy: -111.830976 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -429.980881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.980881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.715360 (E_RNA) where: Base-Base interactions energy: -308.047 where: short stacking energy: -113.835 Base-Backbone interact. energy: 1.129 local terms energy: -128.797575 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 5.734 (S_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: 14 Temperature: 1.150000 Total energy: -422.576022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.576022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.645168 (E_RNA) where: Base-Base interactions energy: -297.831 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.173 local terms energy: -127.641906 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -474.408373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.408373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.505084 (E_RNA) where: Base-Base interactions energy: -348.898 where: short stacking energy: -132.945 Base-Backbone interact. energy: 5.301 local terms energy: -131.908494 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -420.357499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.357499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.190965 (E_RNA) where: Base-Base interactions energy: -307.403 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.123 local terms energy: -113.664825 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -434.870489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.870489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.970281 (E_RNA) where: Base-Base interactions energy: -320.778 where: short stacking energy: -127.411 Base-Backbone interact. energy: 2.933 local terms energy: -122.125379 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -377.244747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.244747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.015821 (E_RNA) where: Base-Base interactions energy: -273.205 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.404 local terms energy: -116.407248 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 12.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -551.108557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.719963 (E_RNA) where: Base-Base interactions energy: -392.793 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.004 local terms energy: -158.922931 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.920 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -542.531630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.723122 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.644 local terms energy: -155.215286 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 1.191 (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: 15 Temperature: 1.000000 Total energy: -483.295674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.295674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.022642 (E_RNA) where: Base-Base interactions energy: -349.305 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.108 local terms energy: -140.643511 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -408.450766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.450766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.769171 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.910 local terms energy: -121.802701 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -453.695116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.695116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.571283 (E_RNA) where: Base-Base interactions energy: -318.427 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.406 local terms energy: -140.738470 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -502.687557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.034299 (E_RNA) where: Base-Base interactions energy: -361.539 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.005 local terms energy: -142.405694 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -440.458982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.458982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.603752 (E_RNA) where: Base-Base interactions energy: -317.587 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.283 local terms energy: -123.733723 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -434.023066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.023066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.334606 (E_RNA) where: Base-Base interactions energy: -298.079 where: short stacking energy: -115.039 Base-Backbone interact. energy: -1.104 local terms energy: -141.150914 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -388.416791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.507187 (E_RNA) where: Base-Base interactions energy: -287.087 where: short stacking energy: -103.378 Base-Backbone interact. energy: -1.827 local terms energy: -103.593127 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -364.525216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.525216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.787699 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.123 local terms energy: -114.514168 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -566.240215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384991 (E_RNA) where: Base-Base interactions energy: -405.809 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.003 local terms energy: -160.573198 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -561.921169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.095484 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.004 local terms energy: -161.312721 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -484.457131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218179 (E_RNA) where: Base-Base interactions energy: -363.402 where: short stacking energy: -142.178 Base-Backbone interact. energy: 1.817 local terms energy: -128.633072 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 5.761 (S_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: 16 Temperature: 1.050000 Total energy: -418.878602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.878602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.364399 (E_RNA) where: Base-Base interactions energy: -299.436 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.269 local terms energy: -126.659014 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -520.961166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.961166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.422085 (E_RNA) where: Base-Base interactions energy: -365.013 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.048 local terms energy: -157.740101 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -438.961763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.961763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.987288 (E_RNA) where: Base-Base interactions energy: -305.966 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.878 local terms energy: -139.143546 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 7.026 (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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -444.925978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.925978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853997 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.020 local terms energy: -136.166465 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 5.928 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -430.223409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.223409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.797354 (E_RNA) where: Base-Base interactions energy: -309.624 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.967 local terms energy: -121.206739 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -370.953606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.953606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013605 (E_RNA) where: Base-Base interactions energy: -270.449 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.127 local terms energy: -102.438381 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -381.368357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.368357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.768994 (E_RNA) where: Base-Base interactions energy: -292.491 where: short stacking energy: -101.433 Base-Backbone interact. energy: -1.006 local terms energy: -98.724238 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -568.855864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233876 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.042 local terms energy: -164.766315 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -51.446 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -559.383260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.383260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465616 (E_RNA) where: Base-Base interactions energy: -389.278 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.000 local terms energy: -170.186984 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.882 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: 17 Temperature: 1.000000 Total energy: -483.359350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.359350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.645088 (E_RNA) where: Base-Base interactions energy: -348.356 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.194 local terms energy: -138.095290 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -547.798859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.798859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.280662 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.000 local terms energy: -157.880139 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -48.352 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: 17 Temperature: 1.100000 Total energy: -388.563698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.563698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.989294 (E_RNA) where: Base-Base interactions energy: -276.818 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.230 local terms energy: -119.941377 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -460.261610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.261610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.875475 (E_RNA) where: Base-Base interactions energy: -327.279 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.708 local terms energy: -134.888784 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -37.046 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -427.214506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.214506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.139461 (E_RNA) where: Base-Base interactions energy: -304.755 where: short stacking energy: -122.995 Base-Backbone interact. energy: -0.075 local terms energy: -127.309667 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -398.660445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.660445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.822485 (E_RNA) where: Base-Base interactions energy: -274.824 where: short stacking energy: -89.065 Base-Backbone interact. energy: -0.588 local terms energy: -127.410163 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -381.460831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.460831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.164751 (E_RNA) where: Base-Base interactions energy: -282.174 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.418 local terms energy: -104.572891 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -378.592106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.592106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.649586 (E_RNA) where: Base-Base interactions energy: -275.245 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.063 local terms energy: -109.089741 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -565.857223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.857223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.930261 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.004 local terms energy: -165.133993 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -557.272618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462202 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.010 local terms energy: -158.789541 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -557.274722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.274722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.732031 (E_RNA) where: Base-Base interactions energy: -393.330 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.192 local terms energy: -164.524998 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -494.902226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.902226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.135949 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.714 local terms energy: -142.419475 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 4.234 (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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -482.666563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.666563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892861 (E_RNA) where: Base-Base interactions energy: -345.826 where: short stacking energy: -130.642 Base-Backbone interact. energy: -0.362 local terms energy: -138.704651 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -400.713584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.713584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.795389 (E_RNA) where: Base-Base interactions energy: -280.297 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.372 local terms energy: -124.126203 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -427.363258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.363258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.121458 (E_RNA) where: Base-Base interactions energy: -321.342 where: short stacking energy: -117.280 Base-Backbone interact. energy: 1.343 local terms energy: -110.122837 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -385.018847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.018847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.460200 (E_RNA) where: Base-Base interactions energy: -277.431 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.101 local terms energy: -108.927891 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -385.309826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.309826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.846533 (E_RNA) where: Base-Base interactions energy: -267.252 where: short stacking energy: -103.594 Base-Backbone interact. energy: 0.834 local terms energy: -126.429209 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 7.537 (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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -402.725904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.725904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.681705 (E_RNA) where: Base-Base interactions energy: -285.450 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.202 local terms energy: -123.029756 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -572.367005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.549880 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -162.549057 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.913 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -559.155129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402823 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.001 local terms energy: -161.982343 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -545.637086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814034 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.283 local terms energy: -157.097412 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -486.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.125746 (E_RNA) where: Base-Base interactions energy: -355.656 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.313 local terms energy: -133.156966 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -469.159736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.159736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.638265 (E_RNA) where: Base-Base interactions energy: -338.565 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.498 local terms energy: -131.574678 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -451.829692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.829692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.673036 (E_RNA) where: Base-Base interactions energy: -329.661 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.094 local terms energy: -123.918365 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -400.626148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.626148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.561674 (E_RNA) where: Base-Base interactions energy: -283.418 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.769 local terms energy: -128.353174 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -440.455867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.455867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.518261 (E_RNA) where: Base-Base interactions energy: -312.493 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.448 local terms energy: -132.814018 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -378.785707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.785707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.776642 (E_RNA) where: Base-Base interactions energy: -267.501 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.135 local terms energy: -118.140972 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 6.991 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -397.154472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.154472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.014917 (E_RNA) where: Base-Base interactions energy: -283.928 where: short stacking energy: -105.987 Base-Backbone interact. energy: -0.558 local terms energy: -118.528845 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -561.958579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047223 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.001 local terms energy: -162.303684 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -50.869 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -555.316259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.316259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474716 (E_RNA) where: Base-Base interactions energy: -394.300 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.293 local terms energy: -160.881694 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.306 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -550.258413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.258413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.347476 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.000 local terms energy: -162.171453 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -489.177433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.177433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.433644 (E_RNA) where: Base-Base interactions energy: -351.254 where: short stacking energy: -130.431 Base-Backbone interact. energy: -0.829 local terms energy: -137.357625 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -471.425685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.425685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.141704 (E_RNA) where: Base-Base interactions energy: -344.801 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.019 local terms energy: -128.321754 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 1.716 (S_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: -465.069438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.069438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.581077 (E_RNA) where: Base-Base interactions energy: -335.978 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.371 local terms energy: -133.232288 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 4.512 (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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -415.229592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.229592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.718484 (E_RNA) where: Base-Base interactions energy: -322.023 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.153 local terms energy: -103.197246 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -384.564959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.564959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.655054 (E_RNA) where: Base-Base interactions energy: -284.133 where: short stacking energy: -105.264 Base-Backbone interact. energy: 1.072 local terms energy: -108.842113 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -433.703067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.703067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.067629 (E_RNA) where: Base-Base interactions energy: -321.394 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.296 local terms energy: -116.377618 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -354.103264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.103264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.825912 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -99.854 Base-Backbone interact. energy: 0.414 local terms energy: -99.377712 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -562.547339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.090963 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.008 local terms energy: -159.348810 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.222 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -554.934262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.427704 (E_RNA) where: Base-Base interactions energy: -385.047 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.278 local terms energy: -170.102784 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.136 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -546.412003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674189 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.005 local terms energy: -164.049129 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.262 (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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -477.881790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.881790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.089738 (E_RNA) where: Base-Base interactions energy: -344.624 where: short stacking energy: -130.632 Base-Backbone interact. energy: -0.360 local terms energy: -135.105528 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 2.208 (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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -489.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.384856 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.701 local terms energy: -141.349591 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -412.663297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.663297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.465079 (E_RNA) where: Base-Base interactions energy: -312.304 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.454 local terms energy: -105.432612 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.420987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.420987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.281584 (E_RNA) where: Base-Base interactions energy: -338.045 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.071 local terms energy: -125.165364 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -33.788 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: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -407.853439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.853439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.181834 (E_RNA) where: Base-Base interactions energy: -295.663 where: short stacking energy: -112.446 Base-Backbone interact. energy: 0.248 local terms energy: -117.767150 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -28.737 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -418.088029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.088029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.702645 (E_RNA) where: Base-Base interactions energy: -305.140 where: short stacking energy: -117.838 Base-Backbone interact. energy: -0.675 local terms energy: -118.146889 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 5.615 (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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -359.157536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.157536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.189932 (E_RNA) where: Base-Base interactions energy: -256.269 where: short stacking energy: -100.074 Base-Backbone interact. energy: 0.673 local terms energy: -110.594465 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -561.355988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470932 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.129 local terms energy: -165.155717 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -554.355732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701725 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.245 local terms energy: -162.728993 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -542.220856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389007 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.123 local terms energy: -149.763755 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -47.256 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -467.403367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.403367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183251 (E_RNA) where: Base-Base interactions energy: -338.148 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.413 local terms energy: -130.622452 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -490.812327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511053 (E_RNA) where: Base-Base interactions energy: -351.357 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.265 local terms energy: -140.251300 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -454.529141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.529141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.963791 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.066 local terms energy: -117.163060 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -463.991587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.991587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.549332 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.398 local terms energy: -131.372393 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -421.933152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.933152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.318369 (E_RNA) where: Base-Base interactions energy: -295.134 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.222 local terms energy: -130.961647 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -418.571657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.571657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109269 (E_RNA) where: Base-Base interactions energy: -305.709 where: short stacking energy: -107.460 Base-Backbone interact. energy: -1.305 local terms energy: -119.756796 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -351.095811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.095811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.638120 (E_RNA) where: Base-Base interactions energy: -253.385 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.307 local terms energy: -110.946038 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 13.542 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -562.966912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444427 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.000 local terms energy: -166.726867 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.608 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -557.335180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.335180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.616191 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.003 local terms energy: -160.796970 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -547.497932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.497932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729323 (E_RNA) where: Base-Base interactions energy: -396.128 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.520 local terms energy: -151.080783 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -505.572857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.807397 (E_RNA) where: Base-Base interactions energy: -373.386 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.442 local terms energy: -131.979438 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -453.944653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.944653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630625 (E_RNA) where: Base-Base interactions energy: -324.877 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.050 local terms energy: -132.703489 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -452.638369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.638369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126310 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.086 local terms energy: -122.200909 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -458.828153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.196704 (E_RNA) where: Base-Base interactions energy: -333.432 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.239 local terms energy: -126.525302 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -36.206 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: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -438.394462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.394462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.138960 (E_RNA) where: Base-Base interactions energy: -308.415 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.736 local terms energy: -134.988284 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -435.990819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.542090 (E_RNA) where: Base-Base interactions energy: -322.315 where: short stacking energy: -121.654 Base-Backbone interact. energy: 0.026 local terms energy: -116.253390 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -389.861446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.180962 (E_RNA) where: Base-Base interactions energy: -291.408 where: short stacking energy: -96.582 Base-Backbone interact. energy: 1.670 local terms energy: -106.442775 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -27.957 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -566.500459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958722 (E_RNA) where: Base-Base interactions energy: -407.966 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.579 local terms energy: -158.413940 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.437 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -563.639080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824197 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.001 local terms energy: -162.895247 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -543.434580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911299 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.076 local terms energy: -158.113918 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -520.040167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.469328 (E_RNA) where: Base-Base interactions energy: -374.870 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.405 local terms energy: -145.194428 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -46.223 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: 24 Temperature: 1.100000 Total energy: -462.583666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.590416 (E_RNA) where: Base-Base interactions energy: -335.679 where: short stacking energy: -119.894 Base-Backbone interact. energy: -1.049 local terms energy: -129.955355 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -448.068672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.068672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.638334 (E_RNA) where: Base-Base interactions energy: -324.119 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.015 local terms energy: -126.481235 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -448.835936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.835936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.542019 (E_RNA) where: Base-Base interactions energy: -330.902 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.025 local terms energy: -121.614786 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -34.877 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: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -404.852141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.852141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.681286 (E_RNA) where: Base-Base interactions energy: -283.858 where: short stacking energy: -109.981 Base-Backbone interact. energy: -0.280 local terms energy: -127.542613 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -387.728111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.728111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.232272 (E_RNA) where: Base-Base interactions energy: -284.843 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.359 local terms energy: -114.030255 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 11.504 (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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -415.706903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.552360 (E_RNA) where: Base-Base interactions energy: -296.999 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.644 local terms energy: -120.910251 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -568.266792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437749 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.005 local terms energy: -167.512034 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -557.896615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.896615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.150948 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.158 local terms energy: -165.690220 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -540.763960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.763960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.892786 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.724 local terms energy: -152.169146 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -48.006 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -510.943960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.534962 (E_RNA) where: Base-Base interactions energy: -376.121 where: short stacking energy: -140.738 Base-Backbone interact. energy: 0.288 local terms energy: -135.701765 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -42.262 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -460.907516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.907516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.159485 (E_RNA) where: Base-Base interactions energy: -343.683 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.600 local terms energy: -118.876982 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -458.325339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.744352 (E_RNA) where: Base-Base interactions energy: -339.970 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.721 local terms energy: -120.053142 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -1.061 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -455.804382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.804382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.600741 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.116 local terms energy: -130.790931 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -411.482432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.482432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.551796 (E_RNA) where: Base-Base interactions energy: -297.847 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.245 local terms energy: -121.343424 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -397.966917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.966917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.895185 (E_RNA) where: Base-Base interactions energy: -303.905 where: short stacking energy: -106.038 Base-Backbone interact. energy: -0.012 local terms energy: -98.977796 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 4.928 (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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -411.346599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.346599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.135852 (E_RNA) where: Base-Base interactions energy: -298.030 where: short stacking energy: -110.150 Base-Backbone interact. energy: -1.095 local terms energy: -115.010105 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -572.203407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359536 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -158.153 Base-Backbone interact. energy: 0.336 local terms energy: -167.400683 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -566.623508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.814682 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.001 local terms energy: -163.758810 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.199 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: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -551.711486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021545 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.000 local terms energy: -162.463629 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -509.392994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.392994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.943046 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -146.070 Base-Backbone interact. energy: 0.191 local terms energy: -138.846195 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -504.071787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.071787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548422 (E_RNA) where: Base-Base interactions energy: -360.190 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.342 local terms energy: -144.017034 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -451.611245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.611245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.808021 (E_RNA) where: Base-Base interactions energy: -315.842 where: short stacking energy: -118.426 Base-Backbone interact. energy: -1.095 local terms energy: -143.871531 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -464.290924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.290924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.074184 (E_RNA) where: Base-Base interactions energy: -332.372 where: short stacking energy: -128.218 Base-Backbone interact. energy: 0.297 local terms energy: -135.015454 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -421.017469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.017469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.259794 (E_RNA) where: Base-Base interactions energy: -311.327 where: short stacking energy: -115.449 Base-Backbone interact. energy: -1.154 local terms energy: -112.779487 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -435.644319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.644319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.826702 (E_RNA) where: Base-Base interactions energy: -315.804 where: short stacking energy: -115.375 Base-Backbone interact. energy: 2.242 local terms energy: -125.264527 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -30.302 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -392.908395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.661682 (E_RNA) where: Base-Base interactions energy: -297.113 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.610 local terms energy: -100.938234 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 5.753 (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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -572.416038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052953 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -160.925 Base-Backbone interact. energy: 0.603 local terms energy: -170.114396 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.735 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: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -555.173111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428625 (E_RNA) where: Base-Base interactions energy: -396.597 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.600 local terms energy: -158.432022 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -552.593476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.593476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765430 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.001 local terms energy: -165.623125 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -527.335804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.335804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531466 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.220 local terms energy: -146.555993 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -498.162793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.513846 (E_RNA) where: Base-Base interactions energy: -360.606 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.481 local terms energy: -138.846775 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -457.054529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.054529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.267467 (E_RNA) where: Base-Base interactions energy: -335.929 where: short stacking energy: -132.087 Base-Backbone interact. energy: 0.893 local terms energy: -125.231535 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -445.785843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.785843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.737486 (E_RNA) where: Base-Base interactions energy: -331.236 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.097 local terms energy: -119.404516 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 4.952 (S_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: 27 Temperature: 1.250000 Total energy: -437.980597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.980597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.588603 (E_RNA) where: Base-Base interactions energy: -320.807 where: short stacking energy: -119.340 Base-Backbone interact. energy: 0.385 local terms energy: -122.167346 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -418.372383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.372383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.273311 (E_RNA) where: Base-Base interactions energy: -304.409 where: short stacking energy: -113.709 Base-Backbone interact. energy: -0.843 local terms energy: -121.021876 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -358.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.581179 (E_RNA) where: Base-Base interactions energy: -259.721 where: short stacking energy: -100.120 Base-Backbone interact. energy: 2.413 local terms energy: -112.273615 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 10.904 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -560.429129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.697107 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.025 local terms energy: -155.112310 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -555.390553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.390553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587131 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.145 local terms energy: -158.908058 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.996 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: 28 Temperature: 1.000000 Total energy: -548.017307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298159 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.820 local terms energy: -157.730965 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -520.270896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.270896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.543801 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.614 local terms energy: -143.220252 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.278 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: 28 Temperature: 1.100000 Total energy: -516.487170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.487170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.653231 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.011 local terms energy: -147.852476 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -469.125401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.125401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.372109 (E_RNA) where: Base-Base interactions energy: -332.131 where: short stacking energy: -123.573 Base-Backbone interact. energy: 1.902 local terms energy: -140.143304 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -456.613947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.613947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.984132 (E_RNA) where: Base-Base interactions energy: -333.749 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.233 local terms energy: -123.001496 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -409.630488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.630488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.841091 (E_RNA) where: Base-Base interactions energy: -288.608 where: short stacking energy: -106.185 Base-Backbone interact. energy: -1.017 local terms energy: -126.216211 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 6.211 (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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -395.900684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.900684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.541206 (E_RNA) where: Base-Base interactions energy: -302.365 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.139 local terms energy: -103.037105 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -401.885911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.885911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.608343 (E_RNA) where: Base-Base interactions energy: -284.897 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.612 local terms energy: -122.099111 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -549.492874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.708258 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.606 local terms energy: -162.468291 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -550.605651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884026 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.297 local terms energy: -154.558341 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -45.545 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: 29 Temperature: 1.000000 Total energy: -552.969000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159178 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.161 local terms energy: -155.685662 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -525.692534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.692534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067403 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.012 local terms energy: -150.230137 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -523.969988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.185058 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.051 local terms energy: -146.174529 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -451.926081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.926081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.409677 (E_RNA) where: Base-Base interactions energy: -332.213 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.876 local terms energy: -121.320297 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 2.484 (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: 29 Temperature: 1.200000 Total energy: -449.488374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.488374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.734455 (E_RNA) where: Base-Base interactions energy: -324.104 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.641 local terms energy: -127.989258 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -33.001 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -426.693405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.693405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.129041 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -105.618 Base-Backbone interact. energy: -0.425 local terms energy: -128.779346 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 5.436 (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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -406.628552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.628552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.524587 (E_RNA) where: Base-Base interactions energy: -302.626 where: short stacking energy: -115.984 Base-Backbone interact. energy: 0.605 local terms energy: -110.503041 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -0.046 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -395.108752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.108752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.713094 (E_RNA) where: Base-Base interactions energy: -301.992 where: short stacking energy: -109.106 Base-Backbone interact. energy: 1.881 local terms energy: -100.602324 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 5.604 (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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -569.894580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086180 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.211 local terms energy: -164.243648 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -47.464 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: 30 Temperature: 0.950000 Total energy: -542.174532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438192 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.125 local terms energy: -147.245779 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -45.680 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -528.600985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.683979 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -136.856 Base-Backbone interact. energy: -0.028 local terms energy: -154.221385 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -556.812676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180923 (E_RNA) where: Base-Base interactions energy: -396.932 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.034 local terms energy: -160.214786 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.609 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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -511.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.006356 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.025 local terms energy: -142.060069 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -459.410599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.410599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.637555 (E_RNA) where: Base-Base interactions energy: -320.180 where: short stacking energy: -116.332 Base-Backbone interact. energy: 0.959 local terms energy: -141.416455 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -451.471873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.471873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.970273 (E_RNA) where: Base-Base interactions energy: -337.599 where: short stacking energy: -117.028 Base-Backbone interact. energy: 1.069 local terms energy: -115.440102 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -427.748712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.698271 (E_RNA) where: Base-Base interactions energy: -305.498 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.403 local terms energy: -130.797060 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -428.330282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.330282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.065556 (E_RNA) where: Base-Base interactions energy: -311.324 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.650 local terms energy: -123.090800 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -427.262242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.262242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.724486 (E_RNA) where: Base-Base interactions energy: -311.749 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.596 local terms energy: -121.379692 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 6.462 (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: 31 Temperature: 0.900000 Total energy: -564.474862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544483 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.160 local terms energy: -165.236500 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.155 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: 31 Temperature: 0.950000 Total energy: -549.901088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.901088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987549 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.023 local terms energy: -158.226466 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -523.095460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.095460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.345522 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.127 local terms energy: -153.624545 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -536.281902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491905 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.001 local terms energy: -147.032838 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -506.658902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.658902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.966362 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.046 local terms energy: -139.680046 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -442.774287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.774287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.966460 (E_RNA) where: Base-Base interactions energy: -313.509 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.064 local terms energy: -131.393291 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -442.069677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.069677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.458915 (E_RNA) where: Base-Base interactions energy: -326.935 where: short stacking energy: -125.499 Base-Backbone interact. energy: 1.398 local terms energy: -117.921807 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 1.389 (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: 31 Temperature: 1.250000 Total energy: -436.797358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.797358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.129173 (E_RNA) where: Base-Base interactions energy: -311.600 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.270 local terms energy: -131.202686 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -380.865709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.865709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.189745 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.489 local terms energy: -107.238963 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 6.324 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -425.580076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.580076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.426248 (E_RNA) where: Base-Base interactions energy: -302.533 where: short stacking energy: -114.977 Base-Backbone interact. energy: 0.785 local terms energy: -126.678073 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -564.472979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632005 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.058 local terms energy: -163.233761 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -561.799720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983878 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.001 local terms energy: -172.144793 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -534.514197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.514197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.488977 (E_RNA) where: Base-Base interactions energy: -379.682 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.001 local terms energy: -155.805828 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.940 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -531.542962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.542962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748914 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.158 local terms energy: -147.884959 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -46.266 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -514.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904384 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -134.848 Base-Backbone interact. energy: 2.854 local terms energy: -150.329365 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -453.492168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.492168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.686845 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -119.198 Base-Backbone interact. energy: 1.050 local terms energy: -133.889988 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -491.702845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.965918 (E_RNA) where: Base-Base interactions energy: -361.285 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.559 local terms energy: -130.133281 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -416.777855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.777855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.349305 (E_RNA) where: Base-Base interactions energy: -307.214 where: short stacking energy: -108.010 Base-Backbone interact. energy: -0.538 local terms energy: -110.597365 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -442.718834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.718834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.840036 (E_RNA) where: Base-Base interactions energy: -318.166 where: short stacking energy: -128.772 Base-Backbone interact. energy: -0.967 local terms energy: -128.706965 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -391.002074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.634141 (E_RNA) where: Base-Base interactions energy: -285.502 where: short stacking energy: -104.163 Base-Backbone interact. energy: 0.698 local terms energy: -108.830648 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -567.210323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414442 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.001 local terms energy: -161.580644 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -545.493377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894490 (E_RNA) where: Base-Base interactions energy: -388.589 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.170 local terms energy: -157.134998 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.890 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -549.506994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.695876 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.002 local terms energy: -147.654144 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -530.209117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.209117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293472 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.474 local terms energy: -145.658946 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -520.259052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.259052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.665416 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -138.512 Base-Backbone interact. energy: 0.565 local terms energy: -150.063861 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -485.217291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.217291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.547146 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.490 local terms energy: -135.248284 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -452.074598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.074598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.871665 (E_RNA) where: Base-Base interactions energy: -324.287 where: short stacking energy: -127.931 Base-Backbone interact. energy: 1.290 local terms energy: -132.874775 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -437.696076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.696076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.217011 (E_RNA) where: Base-Base interactions energy: -324.186 where: short stacking energy: -123.763 Base-Backbone interact. energy: 0.270 local terms energy: -115.301276 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 1.521 (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: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -402.026070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.026070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.738035 (E_RNA) where: Base-Base interactions energy: -298.584 where: short stacking energy: -101.598 Base-Backbone interact. energy: 0.490 local terms energy: -105.643493 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -399.358275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.358275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.708500 (E_RNA) where: Base-Base interactions energy: -306.641 where: short stacking energy: -117.151 Base-Backbone interact. energy: 1.171 local terms energy: -108.238219 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 14.350 (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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -553.938940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440228 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.024 local terms energy: -163.337430 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.172 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -552.773756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099654 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.002 local terms energy: -159.663230 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.596 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: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -549.679617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.932095 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.172 local terms energy: -161.614344 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -534.382930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.382930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.643043 (E_RNA) where: Base-Base interactions energy: -379.754 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.584 local terms energy: -154.304330 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -505.954930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.954930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.347969 (E_RNA) where: Base-Base interactions energy: -375.053 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.251 local terms energy: -133.356590 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -477.589151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294175 (E_RNA) where: Base-Base interactions energy: -341.414 where: short stacking energy: -129.537 Base-Backbone interact. energy: -1.058 local terms energy: -135.822359 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.242 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -460.988528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.988528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.821494 (E_RNA) where: Base-Base interactions energy: -335.964 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.569 local terms energy: -127.287732 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -430.837215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.837215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.472166 (E_RNA) where: Base-Base interactions energy: -307.652 where: short stacking energy: -109.140 Base-Backbone interact. energy: -0.065 local terms energy: -124.754980 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -438.206017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.206017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.794296 (E_RNA) where: Base-Base interactions energy: -322.473 where: short stacking energy: -109.454 Base-Backbone interact. energy: 1.188 local terms energy: -117.509578 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -387.818111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.819265 (E_RNA) where: Base-Base interactions energy: -285.211 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.714 local terms energy: -104.894468 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -561.560929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798103 (E_RNA) where: Base-Base interactions energy: -401.350 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.003 local terms energy: -160.444807 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -566.291864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407870 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.610 local terms energy: -168.281295 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -543.667986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.667986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326730 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.002 local terms energy: -155.468429 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.011 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: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -541.345464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.345464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493408 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.001 local terms energy: -151.521858 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -518.277719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.277719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555769 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.768 local terms energy: -142.059313 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -446.544604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.544604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.477318 (E_RNA) where: Base-Base interactions energy: -321.426 where: short stacking energy: -115.537 Base-Backbone interact. energy: 2.777 local terms energy: -129.828512 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -30.176 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -465.745516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.345332 (E_RNA) where: Base-Base interactions energy: -349.432 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.391 local terms energy: -117.656222 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -462.367278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.367278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.195426 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -121.792 Base-Backbone interact. energy: 0.315 local terms energy: -131.545405 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -420.067714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.067714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.490675 (E_RNA) where: Base-Base interactions energy: -306.073 where: short stacking energy: -115.804 Base-Backbone interact. energy: 4.020 local terms energy: -120.437369 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -374.727029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.727029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969833 (E_RNA) where: Base-Base interactions energy: -266.141 where: short stacking energy: -94.135 Base-Backbone interact. energy: 2.016 local terms energy: -113.844156 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -557.911230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.969823 (E_RNA) where: Base-Base interactions energy: -397.534 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.002 local terms energy: -160.434108 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -565.410237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841169 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.641 local terms energy: -170.371092 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -543.948314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.157995 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.000 local terms energy: -154.870397 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -531.435785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.435785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539936 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.029 local terms energy: -150.813454 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -46.834 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -514.659030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.659030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.935591 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.449 local terms energy: -136.962925 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -451.230539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.230539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.162969 (E_RNA) where: Base-Base interactions energy: -326.073 where: short stacking energy: -117.453 Base-Backbone interact. energy: 1.765 local terms energy: -128.854883 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 1.932 (S_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: 36 Temperature: 1.200000 Total energy: -451.047995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.047995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.784095 (E_RNA) where: Base-Base interactions energy: -341.239 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.815 local terms energy: -115.730161 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -472.555102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.555102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.493579 (E_RNA) where: Base-Base interactions energy: -342.694 where: short stacking energy: -130.315 Base-Backbone interact. energy: 0.074 local terms energy: -130.872911 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -362.003614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.003614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.635328 (E_RNA) where: Base-Base interactions energy: -252.270 where: short stacking energy: -93.784 Base-Backbone interact. energy: 0.852 local terms energy: -114.216954 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -400.589461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.589461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.734703 (E_RNA) where: Base-Base interactions energy: -285.747 where: short stacking energy: -103.636 Base-Backbone interact. energy: -0.773 local terms energy: -117.213857 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -558.698185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.758024 (E_RNA) where: Base-Base interactions energy: -399.627 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.158 local terms energy: -158.973440 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -47.543 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -560.621107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841397 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.004 local terms energy: -160.013385 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -535.863056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.863056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986843 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.002 local terms energy: -152.350000 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.859 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -527.085421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.085421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.283839 (E_RNA) where: Base-Base interactions energy: -372.144 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.278 local terms energy: -154.862186 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -45.501 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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -512.715341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.860638 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.006 local terms energy: -134.646178 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -43.405 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -452.794091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.794091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715348 (E_RNA) where: Base-Base interactions energy: -331.946 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.388 local terms energy: -121.381278 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -30.008 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -445.436776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.436776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.019064 (E_RNA) where: Base-Base interactions energy: -317.878 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.344 local terms energy: -129.797028 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 2.582 (S_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: 37 Temperature: 1.250000 Total energy: -460.353401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.857997 (E_RNA) where: Base-Base interactions energy: -346.875 where: short stacking energy: -131.236 Base-Backbone interact. energy: 1.367 local terms energy: -115.349872 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -40.742 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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -381.040378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.040378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243209 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -98.015 Base-Backbone interact. energy: 1.436 local terms energy: -117.884884 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 11.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -383.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.946923 (E_RNA) where: Base-Base interactions energy: -291.816 where: short stacking energy: -95.902 Base-Backbone interact. energy: 0.631 local terms energy: -95.882089 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -573.814757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089939 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.014 local terms energy: -168.282518 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -558.638214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066835 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.084 local terms energy: -160.639593 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -52.029 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -536.799053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.799053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931748 (E_RNA) where: Base-Base interactions energy: -382.869 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.096 local terms energy: -153.966909 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -527.202795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.202795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098013 (E_RNA) where: Base-Base interactions energy: -382.733 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.127 local terms energy: -145.238297 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -515.288500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.288500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.359891 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -143.408 Base-Backbone interact. energy: -0.020 local terms energy: -148.895534 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -478.528014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.528014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.770842 (E_RNA) where: Base-Base interactions energy: -345.510 where: short stacking energy: -132.706 Base-Backbone interact. energy: 0.200 local terms energy: -134.460449 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 1.243 (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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -480.026690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.026690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.850280 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.676 local terms energy: -133.971184 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -39.529 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: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -435.217470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.217470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.847094 (E_RNA) where: Base-Base interactions energy: -327.574 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.872 local terms energy: -107.401553 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -424.682428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.682428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.573457 (E_RNA) where: Base-Base interactions energy: -307.132 where: short stacking energy: -107.337 Base-Backbone interact. energy: 0.531 local terms energy: -119.972523 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -357.011632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.586036 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -101.757 Base-Backbone interact. energy: 6.636 local terms energy: -101.267581 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 5.574 (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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -560.245187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454338 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.287 local terms energy: -170.958904 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.048 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -538.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361339 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.101 local terms energy: -166.536249 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -546.798685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.798685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.274454 (E_RNA) where: Base-Base interactions energy: -395.741 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.007 local terms energy: -151.526418 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -51.271 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -508.644964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443480 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.023 local terms energy: -149.351626 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -530.190491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.983268 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.061611 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -481.212184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.212184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.848405 (E_RNA) where: Base-Base interactions energy: -349.955 where: short stacking energy: -121.145 Base-Backbone interact. energy: -0.822 local terms energy: -131.071340 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -39.009 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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -455.969489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.969489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.283696 (E_RNA) where: Base-Base interactions energy: -335.588 where: short stacking energy: -125.847 Base-Backbone interact. energy: -0.031 local terms energy: -123.663913 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 3.314 (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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -438.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.688569 (E_RNA) where: Base-Base interactions energy: -313.768 where: short stacking energy: -111.744 Base-Backbone interact. energy: -0.848 local terms energy: -126.071889 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -459.157961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.157961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.919617 (E_RNA) where: Base-Base interactions energy: -350.245 where: short stacking energy: -125.316 Base-Backbone interact. energy: -1.032 local terms energy: -108.643151 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -362.077498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.077498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.949871 (E_RNA) where: Base-Base interactions energy: -261.318 where: short stacking energy: -93.261 Base-Backbone interact. energy: 0.591 local terms energy: -109.223188 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 7.872 (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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -565.045636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185054 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.000 local terms energy: -169.422714 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -551.500099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.500099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025412 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.006 local terms energy: -154.348972 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -546.413123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.413123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653889 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.015 local terms energy: -156.252707 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -519.467518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.467518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432245 (E_RNA) where: Base-Base interactions energy: -372.083 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.004 local terms energy: -149.065000 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -532.448948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.835892 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -144.373 Base-Backbone interact. energy: -0.003 local terms energy: -155.562447 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -489.755007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.755007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.072251 (E_RNA) where: Base-Base interactions energy: -351.325 where: short stacking energy: -129.711 Base-Backbone interact. energy: -0.499 local terms energy: -138.371020 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -454.682812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.682812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.133590 (E_RNA) where: Base-Base interactions energy: -330.150 where: short stacking energy: -112.996 Base-Backbone interact. energy: 2.438 local terms energy: -129.466808 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -432.709772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.709772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.919695 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -119.536 Base-Backbone interact. energy: 1.961 local terms energy: -114.648926 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -438.142063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.142063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.403590 (E_RNA) where: Base-Base interactions energy: -328.316 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.374 local terms energy: -118.713503 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -344.547622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.547622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.184068 (E_RNA) where: Base-Base interactions energy: -246.226 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.714 local terms energy: -106.244270 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -22.350 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -564.235575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.235575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506660 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.006 local terms energy: -169.062870 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -547.920127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.920127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137465 (E_RNA) where: Base-Base interactions energy: -387.675 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.240 local terms energy: -160.967386 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -554.101053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.180564 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.000 local terms energy: -155.455741 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -544.133726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.133726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874715 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.011 local terms energy: -156.643907 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -520.110955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.110955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.487365 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.679 local terms energy: -135.234915 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -45.286 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -494.079701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.452395 (E_RNA) where: Base-Base interactions energy: -366.159 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.068 local terms energy: -128.609790 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -458.145011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.145011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.441285 (E_RNA) where: Base-Base interactions energy: -337.285 where: short stacking energy: -121.990 Base-Backbone interact. energy: 0.958 local terms energy: -122.114512 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -461.271395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.271395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274764 (E_RNA) where: Base-Base interactions energy: -332.957 where: short stacking energy: -122.297 Base-Backbone interact. energy: 0.404 local terms energy: -130.721030 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 2.003 (S_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: 41 Temperature: 1.300000 Total energy: -474.038666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.038666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.577264 (E_RNA) where: Base-Base interactions energy: -347.389 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.226 local terms energy: -129.961888 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -337.624625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.624625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.140552 (E_RNA) where: Base-Base interactions energy: -249.704 where: short stacking energy: -88.907 Base-Backbone interact. energy: 1.619 local terms energy: -93.056070 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -567.261151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.661395 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.002 local terms energy: -163.221888 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.400 (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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -553.946429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333170 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.044 local terms energy: -161.467966 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -549.518282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.966977 (E_RNA) where: Base-Base interactions energy: -387.074 where: short stacking energy: -154.072 Base-Backbone interact. energy: 0.196 local terms energy: -163.089558 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -526.302850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.428186 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.073 local terms energy: -143.376685 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -44.409 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -518.252808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.921317 (E_RNA) where: Base-Base interactions energy: -370.291 where: short stacking energy: -142.049 Base-Backbone interact. energy: 0.471 local terms energy: -149.100880 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -521.890195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.890195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.470955 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.021 local terms energy: -135.699360 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -441.313039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.313039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.789474 (E_RNA) where: Base-Base interactions energy: -327.594 where: short stacking energy: -118.042 Base-Backbone interact. energy: 1.300 local terms energy: -116.197993 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -437.030479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.030479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.765486 (E_RNA) where: Base-Base interactions energy: -322.734 where: short stacking energy: -116.245 Base-Backbone interact. energy: 0.171 local terms energy: -118.203041 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 3.735 (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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -475.929817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.929817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.336808 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.991 local terms energy: -126.951902 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -348.324103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.324103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.000794 (E_RNA) where: Base-Base interactions energy: -244.483 where: short stacking energy: -87.755 Base-Backbone interact. energy: 1.878 local terms energy: -111.395638 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -569.572894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755471 (E_RNA) where: Base-Base interactions energy: -399.716 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.002 local terms energy: -170.042478 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -555.470106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818270 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.004 local terms energy: -162.335228 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -543.097710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.409308 (E_RNA) where: Base-Base interactions energy: -394.049 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.009 local terms energy: -150.327876 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -536.182292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.182292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700611 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.769 local terms energy: -149.775932 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -45.306 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: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -513.666520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927144 (E_RNA) where: Base-Base interactions energy: -369.848 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.043 local terms energy: -146.883665 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -513.032299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.032299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.321934 (E_RNA) where: Base-Base interactions energy: -372.594 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.119 local terms energy: -142.961441 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -457.860125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.860125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846907 (E_RNA) where: Base-Base interactions energy: -331.709 where: short stacking energy: -123.177 Base-Backbone interact. energy: 4.537 local terms energy: -132.674980 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -490.460311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.460311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.758139 (E_RNA) where: Base-Base interactions energy: -348.581 where: short stacking energy: -129.533 Base-Backbone interact. energy: 1.022 local terms energy: -144.291691 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -422.238343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.238343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.415260 (E_RNA) where: Base-Base interactions energy: -306.777 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.620 local terms energy: -117.017849 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 2.177 (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: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -337.105980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.105980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.221938 (E_RNA) where: Base-Base interactions energy: -246.736 where: short stacking energy: -82.461 Base-Backbone interact. energy: 1.669 local terms energy: -99.155835 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -568.964290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273682 (E_RNA) where: Base-Base interactions energy: -402.674 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.003 local terms energy: -166.597293 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -552.104598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.104598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564838 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.001 local terms energy: -154.148747 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.219 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -534.465831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717719 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.002 local terms energy: -151.985540 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -502.516829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.516829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.570423 (E_RNA) where: Base-Base interactions energy: -357.483 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.657 local terms energy: -145.762518 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -533.269826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.269826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673554 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.165 local terms energy: -154.733152 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -520.073249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.073249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.277808 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.237 local terms energy: -150.309282 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -494.077928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.077928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108539 (E_RNA) where: Base-Base interactions energy: -357.644 where: short stacking energy: -143.649 Base-Backbone interact. energy: 0.307 local terms energy: -137.771519 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -447.923757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.923757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.273427 (E_RNA) where: Base-Base interactions energy: -337.207 where: short stacking energy: -126.010 Base-Backbone interact. energy: -0.684 local terms energy: -115.521749 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -425.754748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.459458 (E_RNA) where: Base-Base interactions energy: -308.184 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.052 local terms energy: -120.222997 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -323.791662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.791662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.447162 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -76.298 Base-Backbone interact. energy: 8.114 local terms energy: -117.615358 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -570.537629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.676939 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.005 local terms energy: -167.284046 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -51.124 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: 45 Temperature: 0.950000 Total energy: -538.263272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.263272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878186 (E_RNA) where: Base-Base interactions energy: -378.835 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.002 local terms energy: -160.041161 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -551.007147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367596 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.005 local terms energy: -159.167553 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -529.189724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.993395 (E_RNA) where: Base-Base interactions energy: -381.647 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.162 local terms energy: -150.851278 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -508.316367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.316367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977922 (E_RNA) where: Base-Base interactions energy: -382.662 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.006 local terms energy: -130.019428 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -492.367864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.367864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.117824 (E_RNA) where: Base-Base interactions energy: -347.999 where: short stacking energy: -131.390 Base-Backbone interact. energy: -1.087 local terms energy: -144.031157 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -41.467 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -513.613729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.613729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008836 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.004 local terms energy: -149.942548 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -430.350983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.350983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.636098 (E_RNA) where: Base-Base interactions energy: -322.313 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.314 local terms energy: -114.009134 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -412.295413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.295413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.376902 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -104.878 Base-Backbone interact. energy: 0.886 local terms energy: -113.357103 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -31.617 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: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -309.743550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.743550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.872731 (E_RNA) where: Base-Base interactions energy: -229.759 where: short stacking energy: -88.505 Base-Backbone interact. energy: 5.403 local terms energy: -96.516828 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -564.462554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.624194 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.001 local terms energy: -161.113657 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.073 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -553.878301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.878301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130677 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.020 local terms energy: -152.846559 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -543.687575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.867521 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.100 local terms energy: -158.436383 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -540.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.643687 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.011 local terms energy: -152.915830 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -515.374468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.374468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.961275 (E_RNA) where: Base-Base interactions energy: -367.063 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.169 local terms energy: -148.728960 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -504.649841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.649841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.120513 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -145.910 Base-Backbone interact. energy: 2.147 local terms energy: -132.906839 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -506.107649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.107649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370598 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.008 local terms energy: -140.658638 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -42.861 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: 46 Temperature: 1.250000 Total energy: -456.432258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.432258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.603776 (E_RNA) where: Base-Base interactions energy: -333.175 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.553 local terms energy: -131.875722 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -36.852 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -403.183842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.183842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.785858 (E_RNA) where: Base-Base interactions energy: -296.441 where: short stacking energy: -114.182 Base-Backbone interact. energy: 0.325 local terms energy: -110.669954 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 3.602 (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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -347.576100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.576100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.675042 (E_RNA) where: Base-Base interactions energy: -240.543 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.174 local terms energy: -117.958657 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 11.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -562.437143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.437143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551752 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.164 local terms energy: -161.782392 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -541.894808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931342 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.072 local terms energy: -145.468485 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -46.933 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -550.265987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355182 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.017 local terms energy: -156.764756 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -517.944173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.442403 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.321 local terms energy: -146.036679 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -534.901320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.901320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400331 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.007 local terms energy: -150.569781 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -516.622692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.622692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801686 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.054 local terms energy: -137.244260 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -503.134197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.134197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.584140 (E_RNA) where: Base-Base interactions energy: -359.706 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.161 local terms energy: -143.717521 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.138 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -419.276725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.276725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.842560 (E_RNA) where: Base-Base interactions energy: -295.843 where: short stacking energy: -105.275 Base-Backbone interact. energy: -1.130 local terms energy: -123.869967 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 1.566 (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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -454.842571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.842571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.164896 (E_RNA) where: Base-Base interactions energy: -328.227 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.886 local terms energy: -136.303401 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -306.748501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.748501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.713855 (E_RNA) where: Base-Base interactions energy: -229.266 where: short stacking energy: -90.689 Base-Backbone interact. energy: -0.123 local terms energy: -95.324646 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 17.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -555.500585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.660091 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.035 local terms energy: -157.774899 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -559.238771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.238771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.499584 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.093 local terms energy: -161.592667 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -527.323648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.323648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.727663 (E_RNA) where: Base-Base interactions energy: -380.706 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.237 local terms energy: -146.783977 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -41.777 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: 48 Temperature: 1.050000 Total energy: -544.977079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.977079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134484 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.012 local terms energy: -151.694141 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.628 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: 48 Temperature: 1.100000 Total energy: -517.092351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.092351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.339405 (E_RNA) where: Base-Base interactions energy: -371.178 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.015 local terms energy: -148.373276 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -536.817311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.817311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974172 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.010 local terms energy: -144.676862 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -508.436730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.436730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001253 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.019 local terms energy: -143.188202 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -420.492765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.492765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.010876 (E_RNA) where: Base-Base interactions energy: -293.331 where: short stacking energy: -102.668 Base-Backbone interact. energy: -1.200 local terms energy: -128.479746 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -462.132538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.132538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.856854 (E_RNA) where: Base-Base interactions energy: -348.579 where: short stacking energy: -134.079 Base-Backbone interact. energy: 2.812 local terms energy: -121.089821 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 4.724 (S_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: 48 Temperature: 1.350000 Total energy: -324.171071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.171071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.345214 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.075 local terms energy: -86.500022 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -565.519748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726050 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.068 local terms energy: -167.302307 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -559.922599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.922599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156094 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.001 local terms energy: -159.080422 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -527.016609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.016609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328810 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -142.448 Base-Backbone interact. energy: -0.043 local terms energy: -144.923605 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -530.835552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.835552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.122435 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.173 local terms energy: -146.291515 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -45.633 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -537.508833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.508833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.816872 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.152 local terms energy: -154.837647 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.779 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -520.468442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.468442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.442427 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.425 local terms energy: -147.045441 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -506.748146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.748146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008283 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.389 local terms energy: -142.221628 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -45.012 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -467.188376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.188376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.790244 (E_RNA) where: Base-Base interactions energy: -355.862 where: short stacking energy: -138.236 Base-Backbone interact. energy: 0.016 local terms energy: -117.944339 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -415.910854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.910854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.843489 (E_RNA) where: Base-Base interactions energy: -311.711 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.071 local terms energy: -107.062244 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -296.173437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.173437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.011134 (E_RNA) where: Base-Base interactions energy: -213.295 where: short stacking energy: -89.591 Base-Backbone interact. energy: -1.031 local terms energy: -98.685731 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 16.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -557.539647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.539647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.621571 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.025 local terms energy: -161.289955 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -555.563618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900959 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.013 local terms energy: -165.688021 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -536.686164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.831489 (E_RNA) where: Base-Base interactions energy: -385.736 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.589 local terms energy: -151.473471 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -524.982234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.982234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537058 (E_RNA) where: Base-Base interactions energy: -374.148 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.012 local terms energy: -151.422780 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -536.092633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.092633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573835 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.001 local terms energy: -156.681073 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -47.839 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -519.559212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.559212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.671861 (E_RNA) where: Base-Base interactions energy: -379.921 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.033 local terms energy: -139.717739 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -46.990 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -509.205172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.205172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.477563 (E_RNA) where: Base-Base interactions energy: -366.586 where: short stacking energy: -137.531 Base-Backbone interact. energy: -0.996 local terms energy: -141.895373 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -470.846765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.846765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.703790 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.552 local terms energy: -136.902620 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -422.892530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.892530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.230230 (E_RNA) where: Base-Base interactions energy: -316.360 where: short stacking energy: -116.910 Base-Backbone interact. energy: 0.241 local terms energy: -108.110988 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -320.352555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.352555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.189915 (E_RNA) where: Base-Base interactions energy: -239.880 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.001 local terms energy: -95.308912 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 14.837 (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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -550.975456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.975456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325727 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.045 local terms energy: -156.202198 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -47.686 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -549.490144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.647575 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.003 local terms energy: -152.423375 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -540.833510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971615 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.005 local terms energy: -142.642489 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -535.282016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381307 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.475 local terms energy: -147.486071 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -520.977308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.518425 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -146.630 Base-Backbone interact. energy: -0.353 local terms energy: -146.944469 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -525.591055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.591055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.758923 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.011 local terms energy: -152.378133 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -517.063490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.063490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286091 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -141.347 Base-Backbone interact. energy: 0.389 local terms energy: -147.526298 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.655 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: 51 Temperature: 1.250000 Total energy: -502.257662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.257662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.867694 (E_RNA) where: Base-Base interactions energy: -371.311 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.080 local terms energy: -131.476574 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -39.909 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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -430.128987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.128987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.854233 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.357 local terms energy: -109.742658 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -283.457194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.457194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.826538 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.176 local terms energy: -105.338902 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 14.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -561.751513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.751513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005302 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.000 local terms energy: -156.552398 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.003 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -558.512161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.698580 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.063 local terms energy: -160.865891 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -562.531602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.825199 (E_RNA) where: Base-Base interactions energy: -400.590 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.004 local terms energy: -162.231940 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.333 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -533.808999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.808999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045493 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.084 local terms energy: -154.020355 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -45.778 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -526.256685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.256685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.391222 (E_RNA) where: Base-Base interactions energy: -378.088 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.241 local terms energy: -148.062470 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -513.705996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.705996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.066775 (E_RNA) where: Base-Base interactions energy: -374.492 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.225 local terms energy: -139.349484 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -44.012 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -492.745418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.745418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.413800 (E_RNA) where: Base-Base interactions energy: -352.977 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.044 local terms energy: -141.916925 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -503.926759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.926759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.270353 (E_RNA) where: Base-Base interactions energy: -368.061 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.176 local terms energy: -136.033476 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -45.291 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -424.085753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.085753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.183396 (E_RNA) where: Base-Base interactions energy: -312.271 where: short stacking energy: -108.018 Base-Backbone interact. energy: 2.917 local terms energy: -115.830144 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -28.554 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: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -311.064528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.064528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.743388 (E_RNA) where: Base-Base interactions energy: -215.629 where: short stacking energy: -80.108 Base-Backbone interact. energy: -0.080 local terms energy: -107.233070 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 10.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -565.847495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119923 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.041 local terms energy: -162.860503 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -549.479548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803679 (E_RNA) where: Base-Base interactions energy: -387.178 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.223 local terms energy: -162.403100 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -557.341356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.341356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.552138 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -159.220 Base-Backbone interact. energy: 0.946 local terms energy: -158.721082 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -533.611236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051892 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.044 local terms energy: -145.683606 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -525.655829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.655829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.071023 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.001 local terms energy: -147.541168 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -509.520613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.520613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.428290 (E_RNA) where: Base-Base interactions energy: -368.537 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.076 local terms energy: -141.815186 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -44.556 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -505.380867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.380867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.768540 (E_RNA) where: Base-Base interactions energy: -363.398 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.065 local terms energy: -142.305731 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -496.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.645268 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.133 local terms energy: -126.190266 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -440.903757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.860409 (E_RNA) where: Base-Base interactions energy: -314.369 where: short stacking energy: -104.950 Base-Backbone interact. energy: 0.748 local terms energy: -129.239055 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -339.915959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.915959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.647230 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.661 local terms energy: -105.632820 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 14.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -559.381760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460507 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.000 local terms energy: -160.561731 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -553.694993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327669 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.007 local terms energy: -157.335571 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -544.126703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.126703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.368944 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -156.336 Base-Backbone interact. energy: 0.130 local terms energy: -147.039056 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -535.718760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.718760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.082405 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.024 local terms energy: -156.814682 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -525.750833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.750833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.879789 (E_RNA) where: Base-Base interactions energy: -381.701 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.002 local terms energy: -144.176882 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -506.053513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.053513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.887439 (E_RNA) where: Base-Base interactions energy: -369.336 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.283 local terms energy: -137.268023 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -44.542 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -516.927538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.927538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.262353 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.001 local terms energy: -143.855031 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.495 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -496.030212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.030212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388186 (E_RNA) where: Base-Base interactions energy: -357.506 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.095 local terms energy: -138.850150 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.358 (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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -418.486713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.486713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.017863 (E_RNA) where: Base-Base interactions energy: -307.924 where: short stacking energy: -108.160 Base-Backbone interact. energy: 1.748 local terms energy: -114.841489 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -367.947185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.947185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.180149 (E_RNA) where: Base-Base interactions energy: -278.539 where: short stacking energy: -108.513 Base-Backbone interact. energy: 1.349 local terms energy: -95.989930 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -539.572184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.573794 (E_RNA) where: Base-Base interactions energy: -392.396 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.080 local terms energy: -147.165638 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -555.996601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.996601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765198 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.041 local terms energy: -161.648604 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -542.147089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.147089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.196611 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.002 local terms energy: -153.946820 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -561.578086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.961852 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.628541 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -526.714495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.714495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018709 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.066 local terms energy: -149.378535 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -526.010262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.010262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.353851 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.004 local terms energy: -139.061539 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -49.216 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -514.670019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.670019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.081158 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.626 local terms energy: -138.073089 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -482.923010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.923010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.617557 (E_RNA) where: Base-Base interactions energy: -357.013 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.014 local terms energy: -126.590017 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -425.114501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.114501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.025362 (E_RNA) where: Base-Base interactions energy: -305.214 where: short stacking energy: -110.968 Base-Backbone interact. energy: -0.306 local terms energy: -123.505098 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 3.911 (S_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: 55 Temperature: 1.350000 Total energy: -334.090261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.090261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.902530 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -92.681 Base-Backbone interact. energy: 7.747 local terms energy: -87.338931 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 4.812 (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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -568.604862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.604862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.050189 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.122 local terms energy: -167.251836 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -541.081568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.081568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.092191 (E_RNA) where: Base-Base interactions energy: -393.951 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.004 local terms energy: -147.136783 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -562.542693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.542693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714026 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.203 local terms energy: -157.617425 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.758 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -544.046214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.046214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480380 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.003 local terms energy: -157.667693 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -541.960193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117098 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.004 local terms energy: -152.055018 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -518.364002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728145 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.014 local terms energy: -137.466036 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -526.392973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.392973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.459035 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.241 local terms energy: -146.325940 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -489.906572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.906572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050914 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.026 local terms energy: -137.733329 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -386.911011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.911011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.051835 (E_RNA) where: Base-Base interactions energy: -274.051 where: short stacking energy: -93.458 Base-Backbone interact. energy: 3.013 local terms energy: -121.013461 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 5.141 (S_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: 56 Temperature: 1.350000 Total energy: -351.787975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.055877 (E_RNA) where: Base-Base interactions energy: -246.483 where: short stacking energy: -79.968 Base-Backbone interact. energy: 0.140 local terms energy: -115.837577 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 10.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -572.933221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.933221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194756 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -168.526176 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -52.266 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: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -544.048055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.214930 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.005 local terms energy: -151.352613 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -543.445692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.693339 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.753 local terms energy: -157.230494 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.823 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: 57 Temperature: 1.050000 Total energy: -551.446264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573653 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -150.892699 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.393 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -522.764978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.764978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.207870 (E_RNA) where: Base-Base interactions energy: -374.211 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.021 local terms energy: -148.976389 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -513.601733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.601733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.040675 (E_RNA) where: Base-Base interactions energy: -367.190 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.035 local terms energy: -146.815610 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -503.857129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.122417 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -137.161 Base-Backbone interact. energy: 0.948 local terms energy: -142.999933 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -40.757 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: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -499.353431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.353431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.768200 (E_RNA) where: Base-Base interactions energy: -365.448 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.195 local terms energy: -134.125457 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -43.089 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -409.310057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.662848 (E_RNA) where: Base-Base interactions energy: -291.959 where: short stacking energy: -99.415 Base-Backbone interact. energy: 1.417 local terms energy: -124.120635 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -363.806119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.806119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.241612 (E_RNA) where: Base-Base interactions energy: -267.896 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.499 local terms energy: -109.846099 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 14.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -569.050592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204691 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.002 local terms energy: -163.729408 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -551.815681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993180 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.042 local terms energy: -153.723528 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -48.411 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -557.976777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.976777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203349 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.000 local terms energy: -163.025111 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -533.528578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124452 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.006 local terms energy: -144.945156 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -532.283440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438991 (E_RNA) where: Base-Base interactions energy: -390.920 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.048 local terms energy: -141.470913 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -45.655 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -528.186811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616532 (E_RNA) where: Base-Base interactions energy: -376.735 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.003 local terms energy: -151.878273 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -507.506642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.350704 (E_RNA) where: Base-Base interactions energy: -364.180 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.054 local terms energy: -144.116682 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -493.082990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.082990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.527345 (E_RNA) where: Base-Base interactions energy: -364.829 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.138 local terms energy: -128.869053 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -414.675030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.675030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.533987 (E_RNA) where: Base-Base interactions energy: -295.257 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.694 local terms energy: -125.582880 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 6.859 (S_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: 58 Temperature: 1.350000 Total energy: -379.645646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.645646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.785682 (E_RNA) where: Base-Base interactions energy: -276.130 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.817 local terms energy: -107.838500 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -568.143639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.143639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318452 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.004 local terms energy: -163.775598 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -561.914434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.370197 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.030 local terms energy: -163.543453 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -535.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.078492 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.095 local terms energy: -151.529655 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -46.421 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -542.072302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.072302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.172150 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.163333 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.100 (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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -525.626252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.626252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104203 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.020 local terms energy: -144.391369 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -521.869675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126772 (E_RNA) where: Base-Base interactions energy: -379.828 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.217 local terms energy: -142.081905 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -511.888111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.888111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.190941 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.577 local terms energy: -132.659331 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -487.519335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.519335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.020991 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.014 local terms energy: -129.638235 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -43.007 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -397.467117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.467117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.647354 (E_RNA) where: Base-Base interactions energy: -294.584 where: short stacking energy: -107.042 Base-Backbone interact. energy: 0.325 local terms energy: -106.388649 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 3.180 (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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -385.332906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.332906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.839394 (E_RNA) where: Base-Base interactions energy: -276.734 where: short stacking energy: -102.647 Base-Backbone interact. energy: -0.679 local terms energy: -114.426501 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -564.319696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387995 (E_RNA) where: Base-Base interactions energy: -401.024 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.003 local terms energy: -163.930638 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -553.792409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858291 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.001 local terms energy: -153.488870 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -541.112594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.112594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474915 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.008 local terms energy: -146.855710 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -538.404841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.404841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079597 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.002 local terms energy: -152.258919 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -533.371094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424793 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.001 local terms energy: -153.089554 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -46.274 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -515.272628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555184 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.006 local terms energy: -141.602014 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -517.175481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.175481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633274 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.005 local terms energy: -146.457524 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -49.145 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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -493.820864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.820864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091100 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.106 local terms energy: -128.582684 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -389.165761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.165761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.885460 (E_RNA) where: Base-Base interactions energy: -301.156 where: short stacking energy: -110.506 Base-Backbone interact. energy: -0.950 local terms energy: -89.779122 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -350.506627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.506627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.803087 (E_RNA) where: Base-Base interactions energy: -254.735 where: short stacking energy: -102.431 Base-Backbone interact. energy: 0.869 local terms energy: -109.936686 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 13.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -570.876718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171611 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.607 local terms energy: -162.153943 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -555.812498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922456 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.002 local terms energy: -161.807197 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -534.638229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.638229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.804843 (E_RNA) where: Base-Base interactions energy: -378.006 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.007 local terms energy: -157.862533 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -523.641827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.005208 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.011 local terms energy: -143.847257 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -523.081857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.081857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222037 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.005 local terms energy: -144.148032 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -533.481113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652298 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.001 local terms energy: -146.414662 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -46.724 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -521.631004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.631004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.836909 (E_RNA) where: Base-Base interactions energy: -380.418 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.519 local terms energy: -140.899401 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -47.647 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -493.465367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.545019 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.249 local terms energy: -133.906973 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -425.776913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.776913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.765826 (E_RNA) where: Base-Base interactions energy: -302.886 where: short stacking energy: -110.411 Base-Backbone interact. energy: -0.355 local terms energy: -125.525590 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 2.989 (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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -360.918513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.918513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004802 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -87.096 Base-Backbone interact. energy: 0.547 local terms energy: -106.736631 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 3.086 (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: 62 Temperature: 0.900000 Total energy: -559.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808534 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.001 local terms energy: -162.800885 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -556.981558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465177 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.294 local terms energy: -162.126865 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.741 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -546.362802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.458174 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.219 local terms energy: -157.414214 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -533.057582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643255 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.137 local terms energy: -156.988180 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -523.987709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.987709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151410 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -135.615 Base-Backbone interact. energy: -0.019 local terms energy: -148.449735 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -513.924571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.924571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450436 (E_RNA) where: Base-Base interactions energy: -379.160 where: short stacking energy: -142.344 Base-Backbone interact. energy: -0.069 local terms energy: -135.221730 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -42.498 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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -525.294958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.294958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.594185 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.001 local terms energy: -152.233445 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.292 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -490.095462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.095462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.753142 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.225 local terms energy: -140.099184 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -459.334589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.334589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.030430 (E_RNA) where: Base-Base interactions energy: -338.040 where: short stacking energy: -125.515 Base-Backbone interact. energy: 3.064 local terms energy: -125.054205 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -39.411 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -346.115205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.115205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.608761 (E_RNA) where: Base-Base interactions energy: -249.428 where: short stacking energy: -84.503 Base-Backbone interact. energy: 6.477 local terms energy: -108.657808 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -565.854255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.854255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.978327 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.065 local terms energy: -168.095441 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -557.953616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.953616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049873 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -157.911 Base-Backbone interact. energy: 0.572 local terms energy: -150.723433 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -544.109985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.136580 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.041 local terms energy: -152.820479 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -525.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.268587 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.003 local terms energy: -143.863307 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.911 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -532.779696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.779696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051647 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.846 local terms energy: -158.211840 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -535.541518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.541518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.373129 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.023 local terms energy: -151.265606 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -513.612362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.612362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304640 (E_RNA) where: Base-Base interactions energy: -378.041 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.012 local terms energy: -136.251459 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -456.420179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.420179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149163 (E_RNA) where: Base-Base interactions energy: -321.599 where: short stacking energy: -116.506 Base-Backbone interact. energy: -1.092 local terms energy: -136.458210 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -479.409013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.409013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509556 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -128.935 Base-Backbone interact. energy: -0.110 local terms energy: -144.298390 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -327.391735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.391735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.385612 (E_RNA) where: Base-Base interactions energy: -244.860 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.163 local terms energy: -95.362242 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 12.994 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -559.640537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731822 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.044 local terms energy: -163.152409 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -560.127639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.127639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.303151 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -162.197 Base-Backbone interact. energy: 0.675 local terms energy: -160.471785 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -553.956087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.251458 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.242 local terms energy: -163.501193 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -544.454389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.454389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907943 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.576 local terms energy: -151.497703 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -45.931 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -537.824465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.467687 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.177 local terms energy: -146.787806 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -511.431619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.431619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.076358 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.012 local terms energy: -145.700212 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -42.664 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -500.639673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.639673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.302865 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.221 local terms energy: -135.387878 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -40.567 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -440.743132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.743132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.661607 (E_RNA) where: Base-Base interactions energy: -323.051 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.480 local terms energy: -122.130937 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 4.918 (S_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: 64 Temperature: 1.300000 Total energy: -487.199384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.199384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.542072 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -137.348 Base-Backbone interact. energy: 0.061 local terms energy: -121.876236 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -331.930880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.930880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.454300 (E_RNA) where: Base-Base interactions energy: -238.348 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.081 local terms energy: -97.024835 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -561.533257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.916001 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.615 local terms energy: -162.333637 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -558.679972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.679972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041209 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.589 local terms energy: -164.939611 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -549.787278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.787278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.488454 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.000 local terms energy: -162.906942 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.261 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -537.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840818 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.034 local terms energy: -155.226653 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -45.566 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -535.877650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.877650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269223 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.125 local terms energy: -151.305421 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -522.058061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467011 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.018 local terms energy: -150.129501 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -508.333212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.333212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.571259 (E_RNA) where: Base-Base interactions energy: -368.481 where: short stacking energy: -142.007 Base-Backbone interact. energy: 1.751 local terms energy: -141.841694 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -494.959626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.959626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.962845 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.044 local terms energy: -138.456517 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -447.806404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.806404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.616030 (E_RNA) where: Base-Base interactions energy: -333.102 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.931 local terms energy: -115.583560 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -315.511734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.511734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.497041 (E_RNA) where: Base-Base interactions energy: -232.207 where: short stacking energy: -83.012 Base-Backbone interact. energy: 0.932 local terms energy: -94.222335 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -560.765518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.765518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240141 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -158.231 Base-Backbone interact. energy: 0.032 local terms energy: -163.033258 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -557.032738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.032738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.273972 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.002 local terms energy: -156.530491 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.131 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -538.670968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.670968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.290158 (E_RNA) where: Base-Base interactions energy: -383.756 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.102 local terms energy: -155.432637 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -45.846 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -544.617412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.617412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.878285 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.264 local terms energy: -155.414538 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -540.183937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.183937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.354784 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.006 local terms energy: -151.703462 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -532.933807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.933807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.396898 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.587 local terms energy: -154.385381 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -514.342570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963166 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.077 local terms energy: -142.785146 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -496.836242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.836242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.223806 (E_RNA) where: Base-Base interactions energy: -362.608 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.012 local terms energy: -135.273828 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -440.847876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.847876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.448534 (E_RNA) where: Base-Base interactions energy: -322.540 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.219 local terms energy: -121.688855 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -346.934597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.095734 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -94.710 Base-Backbone interact. energy: -0.103 local terms energy: -106.027087 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -566.288293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651634 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.003 local terms energy: -163.736566 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -552.754205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.754205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.841026 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.020 local terms energy: -162.228673 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -531.135115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.702558 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.002 local terms energy: -151.702252 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -541.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776069 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.293 local terms energy: -159.067036 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -534.726957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.132665 (E_RNA) where: Base-Base interactions energy: -384.580 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.006 local terms energy: -150.547652 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -538.020995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295059 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.417 local terms energy: -152.920918 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -516.460809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.460809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249554 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.018 local terms energy: -141.017324 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -520.995025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.995025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.647901 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -148.846 Base-Backbone interact. energy: 0.037 local terms energy: -153.293438 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -436.463757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.463757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.953311 (E_RNA) where: Base-Base interactions energy: -325.624 where: short stacking energy: -118.233 Base-Backbone interact. energy: -1.068 local terms energy: -113.261146 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -351.422712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.422712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.183745 (E_RNA) where: Base-Base interactions energy: -249.807 where: short stacking energy: -94.602 Base-Backbone interact. energy: 0.032 local terms energy: -112.409062 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -560.357197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.625976 (E_RNA) where: Base-Base interactions energy: -399.150 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.312 local terms energy: -161.618237 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -562.095796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.095796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.183876 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.133 local terms energy: -161.734018 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.744 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -560.369954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866940 (E_RNA) where: Base-Base interactions energy: -394.742 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.001 local terms energy: -166.123303 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.226 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -519.991673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.991673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.351322 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.095 local terms energy: -136.436129 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -45.146 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -532.430171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.430171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.643678 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.466 local terms energy: -159.918391 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -45.736 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -538.727617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.727617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794977 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.016 local terms energy: -153.625408 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -49.411 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -490.955756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.955756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563675 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.025 local terms energy: -144.572683 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -496.308060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.308060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693531 (E_RNA) where: Base-Base interactions energy: -356.702 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.004 local terms energy: -139.988154 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -458.875314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.875314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.831307 (E_RNA) where: Base-Base interactions energy: -329.138 where: short stacking energy: -119.956 Base-Backbone interact. energy: -1.021 local terms energy: -129.672328 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.956 (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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -388.091952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.091952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.404865 (E_RNA) where: Base-Base interactions energy: -275.561 where: short stacking energy: -102.669 Base-Backbone interact. energy: 4.021 local terms energy: -120.865247 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 4.313 (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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -562.418366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674578 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.590 local terms energy: -161.295244 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.266 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -547.146624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.349519 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.130 local terms energy: -161.615716 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -547.301978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.301978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589079 (E_RNA) where: Base-Base interactions energy: -393.359 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.009 local terms energy: -154.221208 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -526.881589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.881589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998002 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.044 local terms energy: -147.354056 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -523.750898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.980702 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.008 local terms energy: -140.590472 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -519.002041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.002041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.416257 (E_RNA) where: Base-Base interactions energy: -371.542 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.245 local terms energy: -147.870704 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -525.412698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.412698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.686436 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.021 local terms energy: -142.876967 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -505.148447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.148447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762993 (E_RNA) where: Base-Base interactions energy: -359.467 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.009 local terms energy: -146.287604 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -445.177774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.177774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.975076 (E_RNA) where: Base-Base interactions energy: -312.513 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.226 local terms energy: -135.236688 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -368.630983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.630983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.546554 (E_RNA) where: Base-Base interactions energy: -265.665 where: short stacking energy: -98.734 Base-Backbone interact. energy: 1.893 local terms energy: -114.774285 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 9.916 (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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -568.721736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.721736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819521 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.002 local terms energy: -172.381639 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -550.889360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.192958 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.161 local terms energy: -157.602803 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -543.988697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.350670 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.124 local terms energy: -152.478984 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -519.580335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.580335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204534 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -144.641 Base-Backbone interact. energy: 0.744 local terms energy: -142.869551 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -520.187451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.187451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.466457 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.043 local terms energy: -146.371983 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -507.716481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.219447 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.014 local terms energy: -136.991409 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -506.797669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.797669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.338283 (E_RNA) where: Base-Base interactions energy: -362.313 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.044 local terms energy: -144.981472 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -505.445630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.445630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.649107 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.003 local terms energy: -138.223737 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -437.452964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.452964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.223441 (E_RNA) where: Base-Base interactions energy: -325.083 where: short stacking energy: -121.531 Base-Backbone interact. energy: 0.487 local terms energy: -120.627699 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 7.770 (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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -379.978276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.978276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.850479 (E_RNA) where: Base-Base interactions energy: -278.768 where: short stacking energy: -98.316 Base-Backbone interact. energy: -0.308 local terms energy: -110.774349 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 9.872 (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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -564.704563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754235 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.002 local terms energy: -163.816419 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -549.935830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169415 (E_RNA) where: Base-Base interactions energy: -390.138 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.010 local terms energy: -160.021259 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -546.989267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143287 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.167 local terms energy: -150.380358 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -511.443296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.443296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.005799 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -145.189 Base-Backbone interact. energy: 0.031 local terms energy: -138.816317 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -535.569023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.569023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.935224 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.014 local terms energy: -152.038121 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -508.550327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.550327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705768 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.030 local terms energy: -133.468080 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -42.812 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -510.220693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948720 (E_RNA) where: Base-Base interactions energy: -366.992 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.007 local terms energy: -143.948752 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -514.562629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.562629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.200763 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.009 local terms energy: -147.148245 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -49.259 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -444.075087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.075087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.571390 (E_RNA) where: Base-Base interactions energy: -324.459 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.649 local terms energy: -125.462661 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -400.443953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.443953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.994109 (E_RNA) where: Base-Base interactions energy: -282.174 where: short stacking energy: -108.560 Base-Backbone interact. energy: 1.536 local terms energy: -129.356781 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -565.715858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765736 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.002 local terms energy: -164.411375 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.030 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -550.355659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449399 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.028 local terms energy: -152.603769 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -543.860354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384880 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.003 local terms energy: -158.883558 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -527.295723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.295723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.568394 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.011 local terms energy: -144.548032 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -543.554260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.554260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151041 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.102 local terms energy: -165.512134 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -520.793915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.793915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.990073 (E_RNA) where: Base-Base interactions energy: -373.807 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.067 local terms energy: -147.116227 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -507.638770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.638770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.973351 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.042 local terms energy: -143.885163 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -46.678 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -503.722403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743840 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.002 local terms energy: -142.440656 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -431.416601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.416601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.096943 (E_RNA) where: Base-Base interactions energy: -318.778 where: short stacking energy: -122.880 Base-Backbone interact. energy: -0.968 local terms energy: -114.350245 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -29.472 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -428.360815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.360815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.500532 (E_RNA) where: Base-Base interactions energy: -302.447 where: short stacking energy: -105.781 Base-Backbone interact. energy: 0.459 local terms energy: -129.512131 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -562.284985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573379 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.002 local terms energy: -165.919508 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -558.261039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571214 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.004 local terms energy: -165.606984 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.274 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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -541.607833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808404 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.324 local terms energy: -151.640237 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -544.724785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.850987 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.013 local terms energy: -158.167772 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -524.331346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.331346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.419951 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.023 local terms energy: -144.219941 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.164 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -514.064520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.064520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.599662 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.032 local terms energy: -145.828772 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -499.355402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.355402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.740373 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.059 local terms energy: -128.510707 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -509.538144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.857069 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.883 local terms energy: -143.908540 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -44.574 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: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -426.140697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.140697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.646671 (E_RNA) where: Base-Base interactions energy: -299.774 where: short stacking energy: -103.379 Base-Backbone interact. energy: 5.171 local terms energy: -133.043605 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 1.506 (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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -399.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.036431 (E_RNA) where: Base-Base interactions energy: -287.222 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.712 local terms energy: -117.103046 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -565.496347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.496347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607981 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.001 local terms energy: -157.899535 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -561.410262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624428 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.003 local terms energy: -163.794941 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -535.475576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.475576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.535880 (E_RNA) where: Base-Base interactions energy: -375.177 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.008 local terms energy: -160.351439 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -532.859619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198175 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -151.206 Base-Backbone interact. energy: 3.167 local terms energy: -151.180225 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -536.844298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.844298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124911 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.157 local terms energy: -157.608047 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -503.731347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.731347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.765540 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -137.078 Base-Backbone interact. energy: -0.686 local terms energy: -149.389921 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -504.645748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554804 (E_RNA) where: Base-Base interactions energy: -362.848 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.310 local terms energy: -142.725139 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -509.101408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.101408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.503276 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.071 local terms energy: -141.555302 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -404.643594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.643594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.873956 (E_RNA) where: Base-Base interactions energy: -288.918 where: short stacking energy: -108.763 Base-Backbone interact. energy: 1.216 local terms energy: -121.172436 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 4.230 (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: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -414.301391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.301391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.041483 (E_RNA) where: Base-Base interactions energy: -286.311 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.622 local terms energy: -131.169168 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -563.060284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.060284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563270 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.043 local terms energy: -162.055048 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -558.565046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.565046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776117 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.263 local terms energy: -165.371813 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -544.286020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.286020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406031 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.241 local terms energy: -153.329157 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.442 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -528.904086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.904086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.017044 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.572 local terms energy: -146.556456 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -524.314101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.314101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.573473 (E_RNA) where: Base-Base interactions energy: -380.967 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.003 local terms energy: -143.603850 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -519.027927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.625644 (E_RNA) where: Base-Base interactions energy: -370.365 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.014 local terms energy: -149.247038 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -488.270368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.270368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.790427 (E_RNA) where: Base-Base interactions energy: -357.347 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.296 local terms energy: -131.146905 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -519.091693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.511386 (E_RNA) where: Base-Base interactions energy: -367.161 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.026 local terms energy: -152.323730 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -45.393 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -400.431648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.431648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.647633 (E_RNA) where: Base-Base interactions energy: -285.741 where: short stacking energy: -104.210 Base-Backbone interact. energy: -0.562 local terms energy: -116.344638 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -448.253521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.253521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.700630 (E_RNA) where: Base-Base interactions energy: -320.500 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.088 local terms energy: -131.112833 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -562.725928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221456 (E_RNA) where: Base-Base interactions energy: -394.592 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.520 local terms energy: -168.182461 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -553.572709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.590691 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.028 local terms energy: -153.806630 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -46.616 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -533.419884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.419884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.562558 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -144.005 Base-Backbone interact. energy: -0.110 local terms energy: -152.672306 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -540.239353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.368174 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.377 local terms energy: -151.328500 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.691 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -515.845724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.845724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.855430 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -137.344 Base-Backbone interact. energy: 0.205 local terms energy: -145.724251 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -514.847523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493269 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -150.017 Base-Backbone interact. energy: -0.216 local terms energy: -139.875198 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -500.544216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.708805 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -138.654 Base-Backbone interact. energy: 0.048 local terms energy: -144.670679 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -46.250 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -491.703622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.703622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.419119 (E_RNA) where: Base-Base interactions energy: -361.921 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.312 local terms energy: -130.291517 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -437.704521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.704521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.319956 (E_RNA) where: Base-Base interactions energy: -319.578 where: short stacking energy: -111.678 Base-Backbone interact. energy: -1.280 local terms energy: -117.461623 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -410.019455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.019455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.631299 (E_RNA) where: Base-Base interactions energy: -298.741 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.258 local terms energy: -119.561972 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -563.300690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.481372 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.043 local terms energy: -165.594190 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.889 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: 77 Temperature: 0.950000 Total energy: -559.621637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729131 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.000 local terms energy: -167.048363 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -546.527759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.527759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610455 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.117 local terms energy: -154.862887 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.785 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -522.860384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.860384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.258427 (E_RNA) where: Base-Base interactions energy: -373.108 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.118 local terms energy: -150.032106 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -43.209 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -529.155752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.155752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.414797 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.595 local terms energy: -148.643145 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -509.244428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594850 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -143.124 Base-Backbone interact. energy: 4.543 local terms energy: -139.564289 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.350 (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: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -514.032203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.032203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.190582 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.006 local terms energy: -147.348210 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -46.287 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -446.193981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.193981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958266 (E_RNA) where: Base-Base interactions energy: -309.993 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.468 local terms energy: -140.497953 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -495.069540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.069540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.339680 (E_RNA) where: Base-Base interactions energy: -350.809 where: short stacking energy: -127.874 Base-Backbone interact. energy: -0.167 local terms energy: -144.362998 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -44.996 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -390.167344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.167344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.741513 (E_RNA) where: Base-Base interactions energy: -287.891 where: short stacking energy: -103.374 Base-Backbone interact. energy: -0.154 local terms energy: -104.696480 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -563.786677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.786677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921379 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.002 local terms energy: -164.489143 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -554.815028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.815028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182594 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.043 local terms energy: -161.939875 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.023 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: 78 Temperature: 1.000000 Total energy: -531.991904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.991904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.277075 (E_RNA) where: Base-Base interactions energy: -379.589 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.283 local terms energy: -152.405129 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -45.344 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -532.709160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.709160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.936857 (E_RNA) where: Base-Base interactions energy: -371.569 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.056 local terms energy: -162.251541 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -528.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.817009 (E_RNA) where: Base-Base interactions energy: -387.850 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.211 local terms energy: -140.755729 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.528 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: 78 Temperature: 1.150000 Total energy: -515.762000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.157857 (E_RNA) where: Base-Base interactions energy: -365.265 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.119 local terms energy: -150.774346 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -48.176 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: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -515.284286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.284286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.579055 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.289 local terms energy: -142.733147 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -449.242370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.242370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.652503 (E_RNA) where: Base-Base interactions energy: -323.267 where: short stacking energy: -122.067 Base-Backbone interact. energy: 1.580 local terms energy: -127.965078 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -31.653 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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -496.324063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.324063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.527890 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.013 local terms energy: -140.145213 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -393.146575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.146575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.001645 (E_RNA) where: Base-Base interactions energy: -299.376 where: short stacking energy: -98.637 Base-Backbone interact. energy: 3.673 local terms energy: -103.298638 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -565.220073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417549 (E_RNA) where: Base-Base interactions energy: -406.110 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.122 local terms energy: -159.323617 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -544.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583844 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.641 local terms energy: -147.510831 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -548.697890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816761 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.042 local terms energy: -154.534406 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -549.889586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.889586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250947 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.129 local terms energy: -160.140592 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -538.501342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.501342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.813590 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.880 local terms energy: -158.771763 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.795 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -526.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.356639 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.001 local terms energy: -148.699633 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -513.755060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.464523 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.014 local terms energy: -154.130074 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -508.631047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.631047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891126 (E_RNA) where: Base-Base interactions energy: -368.693 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.229 local terms energy: -140.577269 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -446.385342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.580993 (E_RNA) where: Base-Base interactions energy: -322.736 where: short stacking energy: -117.893 Base-Backbone interact. energy: 0.203 local terms energy: -124.047900 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -376.791035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.791035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.712842 (E_RNA) where: Base-Base interactions energy: -281.360 where: short stacking energy: -102.551 Base-Backbone interact. energy: 1.878 local terms energy: -99.230325 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. 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: -561.748136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940503 (E_RNA) where: Base-Base interactions energy: -399.749 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.001 local terms energy: -162.790089 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -547.106217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259081 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -154.769 Base-Backbone interact. energy: 0.166 local terms energy: -147.232256 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -549.080347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.080347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458836 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.001 local terms energy: -154.989901 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -555.046846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.208319 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.001 local terms energy: -158.783886 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -533.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689624 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.005 local terms energy: -147.297578 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -532.767490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.985898 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.006 local terms energy: -154.377628 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -507.941811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370462 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.919 local terms energy: -135.991696 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -507.252253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.252253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.617203 (E_RNA) where: Base-Base interactions energy: -368.175 where: short stacking energy: -145.613 Base-Backbone interact. energy: 0.657 local terms energy: -140.099404 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -434.800777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.800777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.708911 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -108.725 Base-Backbone interact. energy: 1.599 local terms energy: -122.889764 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -28.408 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -385.772888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.772888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.813056 (E_RNA) where: Base-Base interactions energy: -282.372 where: short stacking energy: -103.547 Base-Backbone interact. energy: 0.814 local terms energy: -110.255322 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. 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: -557.544188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898170 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.289 local terms energy: -160.294581 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -555.503094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.503094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594631 (E_RNA) where: Base-Base interactions energy: -391.156 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.297 local terms energy: -164.141941 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.482 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -550.361870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616703 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.102 local terms energy: -161.902822 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -539.408660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648877 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.001 local terms energy: -150.841736 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.934 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -535.481056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.481056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.287776 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.164 local terms energy: -150.346854 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -45.894 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: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -530.047200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.047200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367430 (E_RNA) where: Base-Base interactions energy: -379.344 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.286 local terms energy: -150.738090 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.430 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -507.678383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.678383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.794883 (E_RNA) where: Base-Base interactions energy: -371.352 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.168 local terms energy: -136.630658 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -420.578757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.578757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.933285 (E_RNA) where: Base-Base interactions energy: -301.949 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.995 local terms energy: -125.990054 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 8.355 (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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -487.160443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.160443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.883554 (E_RNA) where: Base-Base interactions energy: -351.347 where: short stacking energy: -138.743 Base-Backbone interact. energy: -0.067 local terms energy: -136.469420 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -408.601306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.601306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.399198 (E_RNA) where: Base-Base interactions energy: -281.723 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.935 local terms energy: -132.741037 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -561.615224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.615224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827067 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.048 local terms energy: -160.713050 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -561.010073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.159646 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.036 local terms energy: -163.537309 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -549.692365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.692365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933381 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.041 local terms energy: -158.812645 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -539.919191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219543 (E_RNA) where: Base-Base interactions energy: -383.960 where: short stacking energy: -152.360 Base-Backbone interact. energy: 0.379 local terms energy: -156.638024 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -528.716981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.716981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.244923 (E_RNA) where: Base-Base interactions energy: -373.475 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.064 local terms energy: -155.905993 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -522.159446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.159446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.354756 (E_RNA) where: Base-Base interactions energy: -369.119 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.079 local terms energy: -153.783839 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.195 (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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -441.089693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.089693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.130360 (E_RNA) where: Base-Base interactions energy: -323.805 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.529 local terms energy: -117.795824 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 1.041 (S_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: 82 Temperature: 1.250000 Total energy: -519.583788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.583788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747943 (E_RNA) where: Base-Base interactions energy: -366.894 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.005 local terms energy: -152.848322 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -474.499971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.499971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.280790 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.034 local terms energy: -140.887232 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -395.533228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.533228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.842834 (E_RNA) where: Base-Base interactions energy: -280.826 where: short stacking energy: -98.410 Base-Backbone interact. energy: -0.700 local terms energy: -121.316750 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -558.927765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.082103 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.023 local terms energy: -159.130223 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -561.251892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.601189 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.006 local terms energy: -169.343575 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -52.431 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -550.539125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701619 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.426 local terms energy: -154.059318 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -541.559484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896843 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.007 local terms energy: -152.190607 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -524.588048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.588048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825242 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.637 local terms energy: -147.635084 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -528.267659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.267659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.588834 (E_RNA) where: Base-Base interactions energy: -378.225 where: short stacking energy: -141.938 Base-Backbone interact. energy: -0.057 local terms energy: -150.307425 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -44.684 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -460.694648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.694648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.126181 (E_RNA) where: Base-Base interactions energy: -339.641 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.408 local terms energy: -122.077190 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -493.465395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.711241 (E_RNA) where: Base-Base interactions energy: -354.028 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.003 local terms energy: -141.330190 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -496.515527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.515527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993475 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.285 local terms energy: -136.388033 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -43.214 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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -374.434401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.434401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.773888 (E_RNA) where: Base-Base interactions energy: -279.287 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.792 local terms energy: -96.694136 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -566.047490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.047490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223994 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.528 local terms energy: -163.994490 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -545.312338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544118 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.009 local terms energy: -154.465976 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -48.561 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -543.777204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.777204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.960875 (E_RNA) where: Base-Base interactions energy: -382.550 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.002 local terms energy: -161.408886 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.039 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -544.603813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.603813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.832047 (E_RNA) where: Base-Base interactions energy: -381.860 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.330 local terms energy: -163.347073 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -524.473155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.778010 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.053 local terms energy: -142.816762 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -506.767022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.283976 (E_RNA) where: Base-Base interactions energy: -361.956 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.371 local terms energy: -145.401179 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -495.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.609534 (E_RNA) where: Base-Base interactions energy: -352.505 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.071 local terms energy: -144.567103 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -453.447034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.447034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.315338 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -109.086 Base-Backbone interact. energy: -0.740 local terms energy: -130.076279 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -488.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.526910 (E_RNA) where: Base-Base interactions energy: -352.998 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.086 local terms energy: -136.442937 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -43.134 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -342.671335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.671335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.480815 (E_RNA) where: Base-Base interactions energy: -249.278 where: short stacking energy: -89.842 Base-Backbone interact. energy: 4.153 local terms energy: -105.355616 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -562.495794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.635286 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.002 local terms energy: -166.211988 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -541.221219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477994 (E_RNA) where: Base-Base interactions energy: -384.782 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.229 local terms energy: -156.466720 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -45.351 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -547.452414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.968953 (E_RNA) where: Base-Base interactions energy: -391.528 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.210 local terms energy: -156.230934 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -527.576139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.576139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.681103 (E_RNA) where: Base-Base interactions energy: -384.526 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.145 local terms energy: -145.461588 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -536.969174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.969174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.098525 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.001 local terms energy: -153.441071 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -528.320850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.320850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514541 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -145.056 Base-Backbone interact. energy: -0.271 local terms energy: -151.635713 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -530.441562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665014 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.001 local terms energy: -148.103404 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -501.832839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.832839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063247 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.212 local terms energy: -138.693351 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -417.175057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.175057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.301379 (E_RNA) where: Base-Base interactions energy: -298.524 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.219 local terms energy: -119.681609 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -399.267020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.267020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.107706 (E_RNA) where: Base-Base interactions energy: -303.020 where: short stacking energy: -107.101 Base-Backbone interact. energy: -0.121 local terms energy: -99.966561 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -558.472299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.472299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536323 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.164 local terms energy: -164.600399 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.486 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -542.368428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.728956 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.006 local terms energy: -159.068392 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -531.623162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753150 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.019 local terms energy: -144.865412 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -543.964199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201354 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.002 local terms energy: -154.476555 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.710 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -535.388162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.388162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995562 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.076 local terms energy: -155.933507 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -45.101 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -513.202710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.202710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.143940 (E_RNA) where: Base-Base interactions energy: -361.979 where: short stacking energy: -140.227 Base-Backbone interact. energy: -0.029 local terms energy: -152.136115 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -514.389985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.389985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.800221 (E_RNA) where: Base-Base interactions energy: -370.106 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.005 local terms energy: -144.861830 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -501.701032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.701032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187009 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.024 local terms energy: -126.181619 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -452.055910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.055910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.650544 (E_RNA) where: Base-Base interactions energy: -334.494 where: short stacking energy: -121.527 Base-Backbone interact. energy: 1.725 local terms energy: -120.881257 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -395.413986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.413986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.310745 (E_RNA) where: Base-Base interactions energy: -287.489 where: short stacking energy: -98.942 Base-Backbone interact. energy: 2.172 local terms energy: -112.994031 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -562.205545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.205545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.280799 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.242 local terms energy: -161.255914 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -548.383141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456617 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.010 local terms energy: -150.273307 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -539.261847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.261847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.549791 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -154.723 Base-Backbone interact. energy: 0.157 local terms energy: -147.855785 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -542.312464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.697579 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.022 local terms energy: -149.251099 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -543.357160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672667 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.158 local terms energy: -154.773738 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -525.835659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.835659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.362520 (E_RNA) where: Base-Base interactions energy: -377.423 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.534 local terms energy: -150.614108 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -521.981113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.981113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421258 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.058 local terms energy: -154.746933 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -488.145958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.721877 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -140.975 Base-Backbone interact. energy: 0.194 local terms energy: -124.224812 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -40.125 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -440.562330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.562330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.368077 (E_RNA) where: Base-Base interactions energy: -321.539 where: short stacking energy: -117.129 Base-Backbone interact. energy: 1.517 local terms energy: -121.346259 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -397.187515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.187515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.720334 (E_RNA) where: Base-Base interactions energy: -296.368 where: short stacking energy: -101.327 Base-Backbone interact. energy: -0.470 local terms energy: -103.892788 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -560.189698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243187 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.028 local terms energy: -168.660685 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.193 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -565.903740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.903740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156112 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.000 local terms energy: -167.086929 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -555.119196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350315 (E_RNA) where: Base-Base interactions energy: -394.283 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.577 local terms energy: -160.489887 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -533.970373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.970373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.315811 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.008 local terms energy: -142.417067 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -546.146561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322258 (E_RNA) where: Base-Base interactions energy: -398.749 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.229 local terms energy: -147.353624 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.176 (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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -524.314827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.314827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.117088 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.009 local terms energy: -148.435866 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -531.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359640 (E_RNA) where: Base-Base interactions energy: -382.215 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.003 local terms energy: -151.401502 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -523.644485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.886245 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.001 local terms energy: -139.822298 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -425.656408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.656408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.787151 (E_RNA) where: Base-Base interactions energy: -323.221 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.322 local terms energy: -103.244035 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -398.245930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.245930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.712817 (E_RNA) where: Base-Base interactions energy: -291.299 where: short stacking energy: -104.616 Base-Backbone interact. energy: -1.361 local terms energy: -110.052607 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -556.137554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641340 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.009 local terms energy: -160.766132 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -559.526058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589227 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.003 local terms energy: -164.992046 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -554.211664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.211664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509106 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.007 local terms energy: -157.403319 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -542.371488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.371488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651960 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.325 local terms energy: -151.939287 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -46.086 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -535.601212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.940336 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -145.537 Base-Backbone interact. energy: -0.005 local terms energy: -158.521063 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -510.782886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.782886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.962298 (E_RNA) where: Base-Base interactions energy: -386.585 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.050 local terms energy: -124.327161 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -44.720 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -522.335211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.335211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.549832 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.001 local terms energy: -139.924638 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -501.359465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.359465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.626887 (E_RNA) where: Base-Base interactions energy: -363.491 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.007 local terms energy: -139.471537 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -446.372171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.372171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.462035 (E_RNA) where: Base-Base interactions energy: -330.977 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.614 local terms energy: -117.871470 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -424.280334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.280334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.361744 (E_RNA) where: Base-Base interactions energy: -311.317 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.189 local terms energy: -120.128943 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -569.063127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.239181 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.001 local terms energy: -167.201969 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -555.069676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.069676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280102 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.070 local terms energy: -160.193222 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.811 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -551.491392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.491392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537371 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.006 local terms energy: -156.475820 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -546.467559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.467559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.809456 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.069 local terms energy: -157.870626 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.594 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -529.197840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.197840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417812 (E_RNA) where: Base-Base interactions energy: -375.097 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.003 local terms energy: -154.317744 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -47.895 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -528.503010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.503010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.918377 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.002 local terms energy: -149.585413 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -505.495406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.495406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.723199 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.123 local terms energy: -139.721973 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -522.981864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.981864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.452052 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.002 local terms energy: -134.745617 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -440.274523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.274523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.422553 (E_RNA) where: Base-Base interactions energy: -320.683 where: short stacking energy: -122.291 Base-Backbone interact. energy: -1.020 local terms energy: -121.719799 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 3.148 (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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -443.510105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.510105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.952685 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -127.449 Base-Backbone interact. energy: 2.169 local terms energy: -125.690997 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -563.949475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090709 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.647 local terms energy: -164.346045 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -560.067973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401329 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.000 local terms energy: -163.729762 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -52.349 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -539.228198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.228198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487207 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.018 local terms energy: -148.908183 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -545.626862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814965 (E_RNA) where: Base-Base interactions energy: -391.796 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.000 local terms energy: -154.018743 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -45.263 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: 91 Temperature: 1.100000 Total energy: -536.292651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.292651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.496709 (E_RNA) where: Base-Base interactions energy: -381.996 where: short stacking energy: -140.541 Base-Backbone interact. energy: -0.053 local terms energy: -154.448005 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -512.278203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.278203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.727570 (E_RNA) where: Base-Base interactions energy: -375.865 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.006 local terms energy: -138.678612 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -514.986905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.986905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.795075 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.360 local terms energy: -141.404375 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.808 (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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -497.530642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.530642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.706575 (E_RNA) where: Base-Base interactions energy: -366.874 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.016 local terms energy: -132.177619 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -427.754165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.754165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.295255 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -117.636 Base-Backbone interact. energy: 1.193 local terms energy: -112.625992 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -27.199 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -430.826041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.826041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.588530 (E_RNA) where: Base-Base interactions energy: -304.187 where: short stacking energy: -112.132 Base-Backbone interact. energy: 0.292 local terms energy: -128.935687 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -556.799958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059994 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.006 local terms energy: -156.860345 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.657 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -557.645731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.985402 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.001 local terms energy: -155.868378 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -556.149236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.251129 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.001 local terms energy: -158.831243 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.782 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -524.609639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.028197 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.282 local terms energy: -140.340433 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -516.726064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.726064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.568251 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.655 local terms energy: -143.944494 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -546.813116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947614 (E_RNA) where: Base-Base interactions energy: -394.474 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.001 local terms energy: -152.472623 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -46.511 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -517.589218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.589218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.699201 (E_RNA) where: Base-Base interactions energy: -367.211 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.013 local terms energy: -150.474875 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -496.888046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.888046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051808 (E_RNA) where: Base-Base interactions energy: -355.846 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.123 local terms energy: -141.082954 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -422.058560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.058560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.786196 (E_RNA) where: Base-Base interactions energy: -302.113 where: short stacking energy: -102.172 Base-Backbone interact. energy: 0.880 local terms energy: -122.552478 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -397.263384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.263384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.492170 (E_RNA) where: Base-Base interactions energy: -289.775 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.656 local terms energy: -111.061583 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -556.914111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117471 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.030 local terms energy: -157.053501 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -560.963957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.963957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.332587 (E_RNA) where: Base-Base interactions energy: -394.471 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.000 local terms energy: -166.861442 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.802 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -544.843215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.843215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026607 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.002 local terms energy: -153.896647 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -44.098 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: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -534.589412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.821147 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.256 local terms energy: -154.414023 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -520.614331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.614331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.876176 (E_RNA) where: Base-Base interactions energy: -381.539 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.196 local terms energy: -139.141363 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -45.599 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -528.986637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356587 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -143.307 Base-Backbone interact. energy: 0.990 local terms energy: -154.764163 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -44.901 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: 93 Temperature: 1.200000 Total energy: -517.336067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.336067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.565687 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.095 local terms energy: -140.213056 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -494.758632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.758632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.560842 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -134.705 Base-Backbone interact. energy: -0.204 local terms energy: -142.647219 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -421.750264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.750264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.394894 (E_RNA) where: Base-Base interactions energy: -304.461 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.898 local terms energy: -121.036550 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -398.338100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.338100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.800058 (E_RNA) where: Base-Base interactions energy: -287.450 where: short stacking energy: -101.920 Base-Backbone interact. energy: -0.070 local terms energy: -119.280325 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 8.462 (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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -562.750184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.750184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068885 (E_RNA) where: Base-Base interactions energy: -399.981 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.056 local terms energy: -163.032272 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -552.949761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194872 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.002 local terms energy: -152.619818 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -530.554027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.100050 (E_RNA) where: Base-Base interactions energy: -376.384 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.103 local terms energy: -154.612970 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -541.159895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.159895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.438615 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.152 local terms energy: -151.885104 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -534.971130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.221942 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.001 local terms energy: -150.145186 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.941 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -516.049025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.049025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.579659 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -138.200 Base-Backbone interact. energy: 0.198 local terms energy: -156.618003 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -518.509732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.509732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.946139 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.013 local terms energy: -143.891491 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -510.973543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.973543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.056652 (E_RNA) where: Base-Base interactions energy: -363.191 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.006 local terms energy: -148.120990 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -423.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412712 (E_RNA) where: Base-Base interactions energy: -319.751 where: short stacking energy: -123.132 Base-Backbone interact. energy: -0.094 local terms energy: -110.568154 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -398.934700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.934700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.959526 (E_RNA) where: Base-Base interactions energy: -287.575 where: short stacking energy: -97.572 Base-Backbone interact. energy: -1.342 local terms energy: -113.043143 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -569.881767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965512 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.002 local terms energy: -169.880218 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -543.407354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.407354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722522 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.002 local terms energy: -151.644313 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -543.052034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.264712 (E_RNA) where: Base-Base interactions energy: -388.954 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.055 local terms energy: -155.304966 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -543.866971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.154795 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.008 local terms energy: -155.168869 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -536.373585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.373585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491899 (E_RNA) where: Base-Base interactions energy: -385.365 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.001 local terms energy: -151.125536 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -45.491 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -523.044817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.044817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.231001 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.013 local terms energy: -141.872625 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -517.131039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.131039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.496193 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.301 local terms energy: -135.960827 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -499.705357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.115367 (E_RNA) where: Base-Base interactions energy: -362.360 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.004 local terms energy: -137.997471 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.410 (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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -418.040869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.040869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.523420 (E_RNA) where: Base-Base interactions energy: -299.820 where: short stacking energy: -109.659 Base-Backbone interact. energy: 0.409 local terms energy: -123.112080 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -414.035036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.035036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.761842 (E_RNA) where: Base-Base interactions energy: -296.358 where: short stacking energy: -102.047 Base-Backbone interact. energy: 0.893 local terms energy: -121.296641 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -563.385776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610351 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.002 local terms energy: -164.472099 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -562.962686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.962686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194638 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.258 local terms energy: -164.133375 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -543.356189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.728877 (E_RNA) where: Base-Base interactions energy: -391.394 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.249 local terms energy: -152.085635 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -541.802326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.879818 (E_RNA) where: Base-Base interactions energy: -388.639 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.304 local terms energy: -152.936863 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -524.062036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.062036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882273 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.618 local terms energy: -145.640004 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -522.525634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.525634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.271254 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.001 local terms energy: -140.781012 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -520.098980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.397077 (E_RNA) where: Base-Base interactions energy: -378.440 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.013 local terms energy: -141.944294 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -505.121244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.121244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.557959 (E_RNA) where: Base-Base interactions energy: -360.783 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.005 local terms energy: -144.769408 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -40.511 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -444.047458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.047458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.462282 (E_RNA) where: Base-Base interactions energy: -323.461 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.108 local terms energy: -123.893531 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 3.415 (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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -425.297358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.297358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.990541 (E_RNA) where: Base-Base interactions energy: -305.666 where: short stacking energy: -122.602 Base-Backbone interact. energy: -0.008 local terms energy: -127.315937 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 7.693 (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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -564.929365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942560 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.002 local terms energy: -160.951330 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -559.640635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.894692 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -166.040560 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -533.918408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.918408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.361644 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.003 local terms energy: -147.097777 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -538.298453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.314984 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.001 local terms energy: -159.343664 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.576 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -527.412483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.412483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792157 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.001 local terms energy: -150.395855 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -522.644676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.837360 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.004 local terms energy: -155.760830 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -45.906 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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -496.282951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.282951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.772220 (E_RNA) where: Base-Base interactions energy: -363.384 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.436 local terms energy: -135.217366 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -488.776186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.776186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381163 (E_RNA) where: Base-Base interactions energy: -351.797 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.005 local terms energy: -137.579208 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -41.761 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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -448.233999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.058193 (E_RNA) where: Base-Base interactions energy: -314.750 where: short stacking energy: -121.861 Base-Backbone interact. energy: 0.309 local terms energy: -137.363877 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -415.985029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.985029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.587688 (E_RNA) where: Base-Base interactions energy: -302.142 where: short stacking energy: -115.512 Base-Backbone interact. energy: 2.513 local terms energy: -120.958569 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -569.544483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649917 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.002 local terms energy: -167.512486 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -50.213 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: 98 Temperature: 0.950000 Total energy: -554.595222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.595222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889521 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.051 local terms energy: -162.307746 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -540.418302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.418302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839313 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.001 local terms energy: -157.498435 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -547.371676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446325 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.027 local terms energy: -148.412135 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.124 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -537.980598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.980598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.293029 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.486 local terms energy: -148.350264 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -51.697 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -511.623083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.623083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.225205 (E_RNA) where: Base-Base interactions energy: -377.871 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.158 local terms energy: -134.196487 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -41.402 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -517.975284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.975284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944693 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.008 local terms energy: -150.336811 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -500.057527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.057527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.414745 (E_RNA) where: Base-Base interactions energy: -362.231 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.028 local terms energy: -138.155988 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -43.864 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: 98 Temperature: 1.300000 Total energy: -429.521181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.521181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.022952 (E_RNA) where: Base-Base interactions energy: -311.498 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.534 local terms energy: -120.991321 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -439.459799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.459799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.067227 (E_RNA) where: Base-Base interactions energy: -316.665 where: short stacking energy: -113.789 Base-Backbone interact. energy: -1.264 local terms energy: -123.138022 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -31.713 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: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -572.524459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.637258 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.362 local terms energy: -164.366910 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.715 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -558.307202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446775 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.001 local terms energy: -159.935709 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.474 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: 99 Temperature: 1.000000 Total energy: -550.403464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.403464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613308 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.594 local terms energy: -155.996722 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -534.884346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.884346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233030 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.000 local terms energy: -155.877276 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -532.273179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.273179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.395968 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.662 local terms energy: -150.025225 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -48.887 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -522.937374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.937374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.105424 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.054 local terms energy: -147.734958 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -520.121937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.121937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.685815 (E_RNA) where: Base-Base interactions energy: -367.253 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.112 local terms energy: -153.320560 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -44.384 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -511.173581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.173581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.005011 (E_RNA) where: Base-Base interactions energy: -369.658 where: short stacking energy: -142.261 Base-Backbone interact. energy: 2.516 local terms energy: -144.863453 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -443.758653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.758653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.520127 (E_RNA) where: Base-Base interactions energy: -314.764 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.064 local terms energy: -132.692174 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -438.926416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.926416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.902870 (E_RNA) where: Base-Base interactions energy: -320.573 where: short stacking energy: -113.811 Base-Backbone interact. energy: 0.879 local terms energy: -120.209376 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -566.607223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.490146 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.006 local terms energy: -164.045842 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -558.900119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128636 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.002 local terms energy: -160.266653 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -552.201086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597424 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.212 local terms energy: -154.774961 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -548.233625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310088 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.001 local terms energy: -161.271539 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -530.627810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.627810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.123372 (E_RNA) where: Base-Base interactions energy: -387.888 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.174 local terms energy: -143.104939 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -510.467310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.467310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.802204 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -134.904 Base-Backbone interact. energy: -0.611 local terms energy: -143.573923 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -45.161 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -523.349386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.349386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.493832 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.070 local terms energy: -149.632900 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -501.866398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.866398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.106168 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.004 local terms energy: -139.692506 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -446.671909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.671909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.856473 (E_RNA) where: Base-Base interactions energy: -327.700 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.094 local terms energy: -122.062235 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 3.185 (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: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -419.638727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.638727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.687434 (E_RNA) where: Base-Base interactions energy: -319.041 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.218 local terms energy: -103.428822 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -559.826925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.132042 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.021 local terms energy: -160.278974 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.576 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -556.062729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.062729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.411764 (E_RNA) where: Base-Base interactions energy: -401.644 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.042 local terms energy: -154.725477 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -546.619763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.619763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.906084 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.003 local terms energy: -146.044543 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.185 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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -544.583604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.583604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.660305 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.602 local terms energy: -153.861084 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -535.371968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.371968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.504503 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.001 local terms energy: -151.410714 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -46.582 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -529.178089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.178089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455847 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.037 local terms energy: -150.488935 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -513.395389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.395389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.707966 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.001 local terms energy: -137.670155 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -503.305198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.305198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.638515 (E_RNA) where: Base-Base interactions energy: -372.669 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.004 local terms energy: -130.965198 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -467.653411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.653411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.921253 (E_RNA) where: Base-Base interactions energy: -347.157 where: short stacking energy: -131.569 Base-Backbone interact. energy: -0.091 local terms energy: -123.454809 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -442.599807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.599807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.515940 (E_RNA) where: Base-Base interactions energy: -325.616 where: short stacking energy: -113.080 Base-Backbone interact. energy: -1.364 local terms energy: -116.782140 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -553.372562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728035 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.003 local terms energy: -151.314981 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -558.728763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152662 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -156.448 Base-Backbone interact. energy: 2.518 local terms energy: -159.797562 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -536.331020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.331020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843578 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.002 local terms energy: -152.981822 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -530.742508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.157243 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.318 local terms energy: -144.229114 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -535.211842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.211842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784147 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.013 local terms energy: -160.507038 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.325 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -541.145691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.145691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.370956 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -154.782 Base-Backbone interact. energy: 1.704 local terms energy: -152.878178 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -518.789742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.141192 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -144.799 Base-Backbone interact. energy: -0.241 local terms energy: -139.531859 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -49.993 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -505.298987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.298987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.834765 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.008 local terms energy: -124.416357 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -460.980546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.980546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.586587 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -121.959 Base-Backbone interact. energy: 2.922 local terms energy: -130.525273 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.789 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -439.656655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.656655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.519564 (E_RNA) where: Base-Base interactions energy: -325.474 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.055 local terms energy: -123.212930 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -562.101588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.365563 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.488 local terms energy: -165.520758 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -529.341892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.341892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.562807 (E_RNA) where: Base-Base interactions energy: -376.364 where: short stacking energy: -148.032 Base-Backbone interact. energy: 0.070 local terms energy: -153.268646 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.883 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -551.354974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.727416 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.005 local terms energy: -152.413552 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -536.867914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.867914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110089 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -149.859 Base-Backbone interact. energy: 0.610 local terms energy: -144.880859 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -525.275558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.275558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437732 (E_RNA) where: Base-Base interactions energy: -388.293 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.001 local terms energy: -137.143330 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -517.511812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.511812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853938 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.000 local terms energy: -145.549356 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -514.668911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.668911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135982 (E_RNA) where: Base-Base interactions energy: -365.690 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.001 local terms energy: -149.444104 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.150 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -484.214483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.214483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751951 (E_RNA) where: Base-Base interactions energy: -358.522 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.116 local terms energy: -126.113522 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -40.316 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -458.407316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.407316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.537748 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -117.999 Base-Backbone interact. energy: 1.552 local terms energy: -114.555748 where: bonds (distance) C4'-P energy: -7.477 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -472.980267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.980267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.596574 (E_RNA) where: Base-Base interactions energy: -344.690 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.107 local terms energy: -133.109572 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -560.334141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.492783 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.001 local terms energy: -159.071365 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -542.816806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951613 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.005 local terms energy: -148.585024 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -544.379910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.379910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.496067 (E_RNA) where: Base-Base interactions energy: -379.670 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.270 local terms energy: -164.555501 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -538.212818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.212818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.263898 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.007 local terms energy: -158.159424 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -523.265928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.376399 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.010 local terms energy: -149.529802 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -515.518040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830311 (E_RNA) where: Base-Base interactions energy: -364.903 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.046 local terms energy: -150.881123 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -49.883 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: 104 Temperature: 1.200000 Total energy: -514.172419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.172419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.901396 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.472 local terms energy: -142.124011 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -491.560759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.560759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.810170 (E_RNA) where: Base-Base interactions energy: -361.490 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.660 local terms energy: -130.386330 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -488.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.466916 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -139.672 Base-Backbone interact. energy: 2.434 local terms energy: -129.950299 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -437.565666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.565666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.075284 (E_RNA) where: Base-Base interactions energy: -325.491 where: short stacking energy: -117.856 Base-Backbone interact. energy: 1.474 local terms energy: -118.084459 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -570.833475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895090 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.002 local terms energy: -166.371249 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -552.605041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641299 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.053 local terms energy: -151.688146 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -541.935930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241332 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.003 local terms energy: -149.368914 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -45.915 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -536.240885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.240885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.672784 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.014 local terms energy: -157.236607 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -536.538362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730038 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.408383 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -517.236756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.236756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.631902 (E_RNA) where: Base-Base interactions energy: -367.418 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.002 local terms energy: -150.212565 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -46.760 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: 105 Temperature: 1.200000 Total energy: -509.918382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.297592 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.131 local terms energy: -142.619846 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -40.673 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: 105 Temperature: 1.250000 Total energy: -505.672000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.672000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.477470 (E_RNA) where: Base-Base interactions energy: -370.233 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.095 local terms energy: -136.148517 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -48.426 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -489.914531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.914531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.584123 (E_RNA) where: Base-Base interactions energy: -360.809 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.231 local terms energy: -130.198151 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -460.393651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.449504 (E_RNA) where: Base-Base interactions energy: -336.913 where: short stacking energy: -125.839 Base-Backbone interact. energy: -0.009 local terms energy: -126.090540 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -561.009753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.009753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.070950 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.016 local terms energy: -162.248583 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -562.650681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.650681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189946 (E_RNA) where: Base-Base interactions energy: -393.126 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.575 local terms energy: -169.489077 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.136 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -550.626502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.626502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754336 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.095 local terms energy: -155.849366 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -529.321896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.321896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.602323 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.078 local terms energy: -149.142593 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -47.189 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -536.524680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.524680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.720307 (E_RNA) where: Base-Base interactions energy: -381.014 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.024 local terms energy: -155.685001 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -531.771358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.771358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870951 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.239 local terms energy: -147.574123 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -512.427906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.427906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.632036 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -150.292 Base-Backbone interact. energy: 1.155 local terms energy: -136.291045 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -47.828 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: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -501.540041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.100806 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.032 local terms energy: -137.739739 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -458.562242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.562242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.230125 (E_RNA) where: Base-Base interactions energy: -336.380 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.948 local terms energy: -122.902291 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -487.496477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.496477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.258323 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.782 local terms energy: -130.810180 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -43.032 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: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -570.887026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299238 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.001 local terms energy: -171.601564 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -530.565189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.565189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.852887 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.322 local terms energy: -149.674749 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -549.426680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.426680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.638368 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.044 local terms energy: -159.368008 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -531.924240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.924240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222230 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.044 local terms energy: -149.815421 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -533.331625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.331625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.929138 (E_RNA) where: Base-Base interactions energy: -376.550 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.014 local terms energy: -157.365073 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.538936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.538936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.688400 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.149 local terms energy: -151.081962 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -47.856 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -501.941314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221289 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -128.353 Base-Backbone interact. energy: -0.778 local terms energy: -145.036088 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -490.494811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.494811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155521 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -143.212 Base-Backbone interact. energy: -0.136 local terms energy: -128.738938 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -43.617 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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -461.362136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.788014 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -122.806 Base-Backbone interact. energy: 1.375 local terms energy: -129.630541 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -467.110986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.110986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.934789 (E_RNA) where: Base-Base interactions energy: -346.121 where: short stacking energy: -125.048 Base-Backbone interact. energy: -0.430 local terms energy: -121.384252 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -38.032 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -564.287356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524564 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.000 local terms energy: -162.383263 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -544.419551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.419551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715015 (E_RNA) where: Base-Base interactions energy: -392.703 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.002 local terms energy: -153.666372 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -550.955939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264767 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.016 local terms energy: -161.562523 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -530.269054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.269054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.806645 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.435 local terms energy: -146.674793 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -536.323496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.542192 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.003 local terms energy: -152.381883 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -50.555 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -509.046059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361407 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.078 local terms energy: -148.414062 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -514.554204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696549 (E_RNA) where: Base-Base interactions energy: -369.858 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.009 local terms energy: -144.829898 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -503.803629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.803629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454412 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.001 local terms energy: -138.264591 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -477.099898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.099898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.686340 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -128.476 Base-Backbone interact. energy: 1.478 local terms energy: -126.750842 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -457.202914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.202914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.405614 (E_RNA) where: Base-Base interactions energy: -334.523 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.034 local terms energy: -125.719631 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -558.477424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638114 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -158.508 Base-Backbone interact. energy: -1.909 local terms energy: -158.550679 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -560.956620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.956620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128123 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.002 local terms energy: -164.649756 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.600 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -551.916724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168013 (E_RNA) where: Base-Base interactions energy: -395.595 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.244 local terms energy: -156.329193 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -46.623 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: 109 Temperature: 1.050000 Total energy: -541.561525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827738 (E_RNA) where: Base-Base interactions energy: -392.612 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.065 local terms energy: -149.150633 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -537.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760291 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.005 local terms energy: -144.323897 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -506.682175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.285138 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -139.671 Base-Backbone interact. energy: -0.357 local terms energy: -138.422068 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -499.045212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684875 (E_RNA) where: Base-Base interactions energy: -352.695 where: short stacking energy: -134.584 Base-Backbone interact. energy: 0.034 local terms energy: -147.023573 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -498.486324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.486324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.914140 (E_RNA) where: Base-Base interactions energy: -361.900 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.194 local terms energy: -137.457224 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -442.705400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.705400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.425377 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -116.927 Base-Backbone interact. energy: 4.048 local terms energy: -125.030758 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -457.250559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.250559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900886 (E_RNA) where: Base-Base interactions energy: -328.300 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.081 local terms energy: -129.519258 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -571.669716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.669716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753989 (E_RNA) where: Base-Base interactions energy: -408.235 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.001 local terms energy: -163.518176 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -559.080662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.080662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176156 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -157.409 Base-Backbone interact. energy: 0.465 local terms energy: -162.808107 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -541.031110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247106 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.144 local terms energy: -150.736933 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -534.555228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300381 (E_RNA) where: Base-Base interactions energy: -388.460 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.183 local terms energy: -146.657378 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -46.923 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -537.612462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.612462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.968639 (E_RNA) where: Base-Base interactions energy: -382.366 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.005 local terms energy: -155.597456 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -48.564 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -530.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.685338 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.041 local terms energy: -160.395238 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -520.151980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.151980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.477540 (E_RNA) where: Base-Base interactions energy: -384.285 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.005 local terms energy: -138.440111 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -484.344359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.344359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.916425 (E_RNA) where: Base-Base interactions energy: -356.744 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.204 local terms energy: -127.968835 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.504 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: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -448.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.018938 (E_RNA) where: Base-Base interactions energy: -320.680 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.013 local terms energy: -130.379483 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -442.372489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.372489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.863316 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -115.242 Base-Backbone interact. energy: 2.761 local terms energy: -126.949392 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -565.822220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.951301 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.023 local terms energy: -159.775750 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -557.836156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.836156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002171 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.007 local terms energy: -161.897204 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.774 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: 111 Temperature: 1.000000 Total energy: -545.038422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.038422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.428837 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.001 local terms energy: -149.479428 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -533.267717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.267717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.483184 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.489 local terms energy: -156.412635 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -521.767057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.950931 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.243 local terms energy: -146.770101 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -521.445165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.741560 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.002 local terms energy: -141.170074 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -515.931190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.931190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545258 (E_RNA) where: Base-Base interactions energy: -375.622 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.075 local terms energy: -142.030327 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -471.575090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.575090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.770137 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -123.770 Base-Backbone interact. energy: -0.005 local terms energy: -134.439475 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -40.075 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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -441.778858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.778858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.036144 (E_RNA) where: Base-Base interactions energy: -311.399 where: short stacking energy: -114.219 Base-Backbone interact. energy: 0.267 local terms energy: -132.652138 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -440.735132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.735132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.314019 (E_RNA) where: Base-Base interactions energy: -325.909 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.551 local terms energy: -116.278679 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -558.407341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.407341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834289 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.416 local terms energy: -158.799242 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -50.213 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -558.066999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.066999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.233756 (E_RNA) where: Base-Base interactions energy: -390.787 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.003 local terms energy: -167.559459 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -557.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928868 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.035 local terms energy: -161.493931 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -546.604440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972618 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.329 local terms energy: -163.540445 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -48.860 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -538.013340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.013340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.617642 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.003 local terms energy: -151.919534 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -507.512633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.512633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.453699 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.579 local terms energy: -148.935756 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -513.045897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.045897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.918307 (E_RNA) where: Base-Base interactions energy: -372.281 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.722 local terms energy: -140.915526 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.905 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -507.015168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.666558 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -141.655 Base-Backbone interact. energy: -0.002 local terms energy: -137.481774 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -40.476 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -458.838303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.838303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.829483 (E_RNA) where: Base-Base interactions energy: -337.935 where: short stacking energy: -122.536 Base-Backbone interact. energy: 1.472 local terms energy: -123.366458 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -430.737476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.737476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.479301 (E_RNA) where: Base-Base interactions energy: -308.803 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.643 local terms energy: -124.444043 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -562.658856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.759069 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.488 local terms energy: -156.916385 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.891 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -545.471581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.471581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795751 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.651 local terms energy: -152.822499 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -551.522310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835045 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.019 local terms energy: -155.134939 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.539 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: 113 Temperature: 1.050000 Total energy: -541.140350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489948 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.001 local terms energy: -156.957057 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.313 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: 113 Temperature: 1.100000 Total energy: -536.829454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.829454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228932 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.280 local terms energy: -149.375840 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -46.918 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -515.828684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.828684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.105093 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.001 local terms energy: -138.607798 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -515.351579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.482540 (E_RNA) where: Base-Base interactions energy: -371.987 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.041 local terms energy: -143.454620 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -43.896 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -519.538815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.148565 (E_RNA) where: Base-Base interactions energy: -378.766 where: short stacking energy: -139.321 Base-Backbone interact. energy: -0.009 local terms energy: -141.373080 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -45.669 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -456.627758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.627758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.260446 (E_RNA) where: Base-Base interactions energy: -325.260 where: short stacking energy: -118.242 Base-Backbone interact. energy: 0.061 local terms energy: -135.352943 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -432.206722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.206722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.089613 (E_RNA) where: Base-Base interactions energy: -316.103 where: short stacking energy: -116.509 Base-Backbone interact. energy: 0.717 local terms energy: -119.196025 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -572.643197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.799944 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.036 local terms energy: -164.085549 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -550.567247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.567247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.940695 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -152.806 Base-Backbone interact. energy: -0.005 local terms energy: -158.494394 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -547.525728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.525728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729968 (E_RNA) where: Base-Base interactions energy: -395.456 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.588 local terms energy: -151.686278 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -540.378103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.378103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.528891 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.002 local terms energy: -164.751768 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -534.182565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.182565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.624325 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.003 local terms energy: -154.091174 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -522.130089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.130089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.811487 (E_RNA) where: Base-Base interactions energy: -372.028 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.006 local terms energy: -150.777829 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -517.490779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.490779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.815890 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.094 local terms energy: -133.385310 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -47.523 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: 114 Temperature: 1.250000 Total energy: -510.833599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.833599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470550 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.029 local terms energy: -145.079595 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -454.158622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.158622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.214774 (E_RNA) where: Base-Base interactions energy: -338.875 where: short stacking energy: -118.447 Base-Backbone interact. energy: 1.154 local terms energy: -118.011799 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -410.865464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.865464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.160414 (E_RNA) where: Base-Base interactions energy: -284.716 where: short stacking energy: -98.746 Base-Backbone interact. energy: -0.022 local terms energy: -127.422763 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -562.836552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913164 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.059 local terms energy: -160.006727 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -52.375 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -554.305948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.305948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519103 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.241 local terms energy: -159.131425 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.678 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -545.953298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.953298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167655 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.293 local terms energy: -154.311554 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -46.804 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -526.925965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.324232 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.242 local terms energy: -134.639035 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -544.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254700 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.009 local terms energy: -161.133706 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -523.310373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.310373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509564 (E_RNA) where: Base-Base interactions energy: -371.085 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.158 local terms energy: -152.266593 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -509.712508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.712508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.126608 (E_RNA) where: Base-Base interactions energy: -368.211 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.283 local terms energy: -141.632713 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -514.236196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.236196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.415637 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.316 local terms energy: -142.478198 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -42.062 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: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -464.879087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.879087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.494725 (E_RNA) where: Base-Base interactions energy: -341.726 where: short stacking energy: -140.924 Base-Backbone interact. energy: -0.467 local terms energy: -128.538111 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 4.616 (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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -419.702294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.702294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.850926 (E_RNA) where: Base-Base interactions energy: -297.284 where: short stacking energy: -110.420 Base-Backbone interact. energy: 1.334 local terms energy: -126.900620 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -549.381562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.381562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135151 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.149 local terms energy: -157.559510 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -550.940901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.940901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.029711 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.605 local terms energy: -149.609696 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -543.008079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223001 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.004 local terms energy: -154.845547 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -530.669994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.669994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.980870 (E_RNA) where: Base-Base interactions energy: -385.678 where: short stacking energy: -152.596 Base-Backbone interact. energy: 1.103 local terms energy: -146.405810 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -540.060273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.283855 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.001 local terms energy: -155.615892 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -525.484174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.484174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735682 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.075 local terms energy: -158.839860 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -518.783343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.306400 (E_RNA) where: Base-Base interactions energy: -363.971 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.436102 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -498.564610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.779121 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -144.639 Base-Backbone interact. energy: 1.370 local terms energy: -129.281104 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -43.555 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -443.851438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.851438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.026344 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.166 local terms energy: -123.463616 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -421.605655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.605655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.514395 (E_RNA) where: Base-Base interactions energy: -300.828 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.343 local terms energy: -126.427930 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -561.255312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.255312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407674 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.002 local terms energy: -152.327745 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -549.163530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.163530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212992 (E_RNA) where: Base-Base interactions energy: -389.849 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.001 local terms energy: -159.362681 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -535.425437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.425437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.789507 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.148 local terms energy: -146.604176 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -544.270263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.270263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.640085 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.003 local terms energy: -154.708008 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -46.056 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -536.166901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.166901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.495068 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.039 local terms energy: -143.997942 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -515.190487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.190487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.651438 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -151.722 Base-Backbone interact. energy: -1.272 local terms energy: -138.345703 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -46.689 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -515.979143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.183795 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.005 local terms energy: -143.901469 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -485.548784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.548784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.701624 (E_RNA) where: Base-Base interactions energy: -350.555 where: short stacking energy: -128.621 Base-Backbone interact. energy: 2.464 local terms energy: -137.610434 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -441.647013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.647013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.871631 (E_RNA) where: Base-Base interactions energy: -319.372 where: short stacking energy: -115.879 Base-Backbone interact. energy: 2.358 local terms energy: -127.857830 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 3.225 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -418.045107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.045107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.657900 (E_RNA) where: Base-Base interactions energy: -299.413 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.668 local terms energy: -121.621587 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -566.998529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.218977 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.000 local terms energy: -167.945926 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.973 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -563.017336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825012 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.230 local terms energy: -164.629429 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.468 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -549.186011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.186011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276609 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.035 local terms energy: -158.762294 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -547.979899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030336 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.209 local terms energy: -155.853270 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.505 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -536.737537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.737537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.859690 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.006 local terms energy: -147.836060 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -525.674931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.674931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.994840 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.005 local terms energy: -158.202073 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -47.945 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -499.495770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.495770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.709150 (E_RNA) where: Base-Base interactions energy: -359.833 where: short stacking energy: -133.968 Base-Backbone interact. energy: 0.784 local terms energy: -140.659768 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -505.011710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.527210 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -132.518 Base-Backbone interact. energy: 0.422 local terms energy: -151.906329 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -45.156 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -438.905398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.905398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.975923 (E_RNA) where: Base-Base interactions energy: -324.458 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.475 local terms energy: -118.043400 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -446.373919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.373919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.724002 (E_RNA) where: Base-Base interactions energy: -334.222 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.025 local terms energy: -114.477232 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -570.423208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.423208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.633572 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.002 local terms energy: -167.523730 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -562.883586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217033 (E_RNA) where: Base-Base interactions energy: -399.045 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.143 local terms energy: -164.029482 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -54.054 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -554.201748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458032 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.004 local terms energy: -158.480601 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -541.664724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.664724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.869114 (E_RNA) where: Base-Base interactions energy: -385.749 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.047 local terms energy: -158.973855 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -511.626696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.626696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.791053 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.014 local terms energy: -138.897296 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -529.150250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.150250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397739 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.011 local terms energy: -153.294930 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -526.775151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.917203 (E_RNA) where: Base-Base interactions energy: -376.588 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.003 local terms energy: -150.326741 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -443.268695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.268695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.771861 (E_RNA) where: Base-Base interactions energy: -321.310 where: short stacking energy: -111.149 Base-Backbone interact. energy: -0.269 local terms energy: -123.192726 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -36.881 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -516.519238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.519238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.890422 (E_RNA) where: Base-Base interactions energy: -369.171 where: short stacking energy: -137.550 Base-Backbone interact. energy: 0.185 local terms energy: -147.903526 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -421.891347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.891347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.942575 (E_RNA) where: Base-Base interactions energy: -318.945 where: short stacking energy: -119.905 Base-Backbone interact. energy: 0.192 local terms energy: -109.189642 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -556.217451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596019 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.001 local terms energy: -163.725163 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -558.443874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685254 (E_RNA) where: Base-Base interactions energy: -397.622 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.002 local terms energy: -161.060973 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -48.082 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -549.847441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167298 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.043 local terms energy: -156.908683 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -534.771091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.988890 (E_RNA) where: Base-Base interactions energy: -385.514 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.214 local terms energy: -149.894395 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.218 (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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -526.268850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.509396 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -149.273 Base-Backbone interact. energy: 2.919 local terms energy: -153.499666 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -524.516116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.516116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708315 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.041 local terms energy: -157.489247 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -463.289161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.289161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485626 (E_RNA) where: Base-Base interactions energy: -324.630 where: short stacking energy: -120.320 Base-Backbone interact. energy: -0.354 local terms energy: -139.501924 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -512.773061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.773061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.220567 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.043 local terms energy: -147.457512 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -452.804727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.804727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.892886 (E_RNA) where: Base-Base interactions energy: -326.887 where: short stacking energy: -114.622 Base-Backbone interact. energy: 0.617 local terms energy: -127.622582 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -480.272586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.912169 (E_RNA) where: Base-Base interactions energy: -346.808 where: short stacking energy: -123.840 Base-Backbone interact. energy: -0.154 local terms energy: -133.950423 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -576.036999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313588 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.027 local terms energy: -167.040010 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -547.913211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.308234 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.001 local terms energy: -155.169500 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -46.229 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -545.859259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.859259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.020813 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.569 local terms energy: -161.950891 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -542.986391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353295 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -146.295 Base-Backbone interact. energy: -1.196 local terms energy: -161.040100 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.290 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: 121 Temperature: 1.100000 Total energy: -530.516267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.516267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.724545 (E_RNA) where: Base-Base interactions energy: -379.365 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.015 local terms energy: -153.410661 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -509.626143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.626143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.242221 (E_RNA) where: Base-Base interactions energy: -358.328 where: short stacking energy: -137.067 Base-Backbone interact. energy: -0.370 local terms energy: -151.544194 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.199 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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -473.566914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.242573 (E_RNA) where: Base-Base interactions energy: -329.172 where: short stacking energy: -116.112 Base-Backbone interact. energy: 0.683 local terms energy: -146.753139 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 1.676 (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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -497.993901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.993901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.087293 (E_RNA) where: Base-Base interactions energy: -355.167 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.742 local terms energy: -143.245557 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -435.262785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.262785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.003794 (E_RNA) where: Base-Base interactions energy: -316.044 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.076 local terms energy: -121.883712 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -480.759001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.360979 (E_RNA) where: Base-Base interactions energy: -350.723 where: short stacking energy: -135.695 Base-Backbone interact. energy: -0.041 local terms energy: -130.596980 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -567.032569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.032569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472852 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.001 local terms energy: -173.493219 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -51.859 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: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -571.173257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.417739 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.035 local terms energy: -166.038396 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -541.734914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.734914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.826962 (E_RNA) where: Base-Base interactions energy: -385.352 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.280 local terms energy: -156.195011 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -544.242192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.708840 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.000 local terms energy: -153.905832 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -530.091865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.091865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045601 (E_RNA) where: Base-Base interactions energy: -376.872 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.334 local terms energy: -153.839293 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -529.146919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.462542 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.005 local terms energy: -154.733538 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -518.918298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.399670 (E_RNA) where: Base-Base interactions energy: -371.530 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.063 local terms energy: -147.806856 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -448.333817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.333817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.437745 (E_RNA) where: Base-Base interactions energy: -326.752 where: short stacking energy: -119.963 Base-Backbone interact. energy: 1.364 local terms energy: -124.049725 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -487.753973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.753973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.780658 (E_RNA) where: Base-Base interactions energy: -345.732 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.217 local terms energy: -143.831448 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -472.817016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.906209 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -129.414 Base-Backbone interact. energy: -0.004 local terms energy: -139.665468 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -562.171402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.570209 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.002 local terms energy: -163.919530 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.944 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -553.768894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858434 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.015 local terms energy: -158.944730 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -539.024428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.024428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.184890 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.583 local terms energy: -149.619852 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -546.788085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916268 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.028 local terms energy: -154.656405 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -42.492 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -541.768098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.768098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924011 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.008 local terms energy: -158.740244 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -46.576 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: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -533.158178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.158178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.426160 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.042 local terms energy: -144.242523 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -503.144819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.144819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.678606 (E_RNA) where: Base-Base interactions energy: -367.808 where: short stacking energy: -135.379 Base-Backbone interact. energy: -0.004 local terms energy: -136.705902 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -495.215447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.215447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.667043 (E_RNA) where: Base-Base interactions energy: -346.366 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.075 local terms energy: -149.225724 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -39.080 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: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -449.740090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.740090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.611077 (E_RNA) where: Base-Base interactions energy: -335.305 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.925 local terms energy: -114.380880 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -483.534734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.534734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275151 (E_RNA) where: Base-Base interactions energy: -356.509 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.021 local terms energy: -127.745075 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -42.706 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -559.281716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950815 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.038 local terms energy: -166.435031 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -561.551110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.551110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.736248 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.002 local terms energy: -156.938200 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.151 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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -548.411678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.870226 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.004 local terms energy: -154.086202 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -51.073 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: 124 Temperature: 1.050000 Total energy: -544.130638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.130638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.648813 (E_RNA) where: Base-Base interactions energy: -387.184 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.250 local terms energy: -157.214403 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -52.102 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -527.460866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.460866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.676801 (E_RNA) where: Base-Base interactions energy: -381.655 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.001 local terms energy: -146.020962 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -528.587883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.587883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.230467 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.003 local terms energy: -154.148028 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.516 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -518.883790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.883790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209642 (E_RNA) where: Base-Base interactions energy: -375.961 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.093 local terms energy: -143.155605 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -48.518 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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -489.030985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.030985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.745375 (E_RNA) where: Base-Base interactions energy: -345.267 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.166 local terms energy: -144.312451 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -43.108 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -502.244051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.244051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.284857 (E_RNA) where: Base-Base interactions energy: -362.818 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.135 local terms energy: -140.332275 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -430.576003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.576003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.970694 (E_RNA) where: Base-Base interactions energy: -315.780 where: short stacking energy: -131.271 Base-Backbone interact. energy: 1.803 local terms energy: -119.993169 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -560.928638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623207 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.026 local terms energy: -166.667142 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -556.659760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.671424 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.281 local terms energy: -153.816432 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -545.635481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.635481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.741825 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.003 local terms energy: -149.432050 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -540.964817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.194207 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.053 local terms energy: -150.631976 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.767 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -527.481076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879237 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.037 local terms energy: -145.549231 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -44.673 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -536.997161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.211381 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -150.786 Base-Backbone interact. energy: 0.329 local terms energy: -154.591641 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.841 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: 125 Temperature: 1.200000 Total energy: -521.962490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.962490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.005787 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.594 local terms energy: -144.492640 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -45.625 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -506.923281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.436010 (E_RNA) where: Base-Base interactions energy: -360.264 where: short stacking energy: -138.754 Base-Backbone interact. energy: 0.051 local terms energy: -147.223244 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -484.470886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.470886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898997 (E_RNA) where: Base-Base interactions energy: -341.181 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.110 local terms energy: -143.608774 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -41.910 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -426.681191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.681191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.742997 (E_RNA) where: Base-Base interactions energy: -300.490 where: short stacking energy: -93.484 Base-Backbone interact. energy: 0.040 local terms energy: -129.293726 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 3.062 (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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -566.255921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348090 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.015 local terms energy: -160.655104 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -550.394262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828342 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.005 local terms energy: -153.686643 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -547.816988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318838 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.001 local terms energy: -155.747788 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -542.089537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526062 (E_RNA) where: Base-Base interactions energy: -379.178 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.050 local terms energy: -163.297993 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -533.470714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.470714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638743 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.004 local terms energy: -148.479019 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.927 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -527.631907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.631907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.898030 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.695 local terms energy: -137.655253 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -515.236066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.236066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.474641 (E_RNA) where: Base-Base interactions energy: -373.899 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.216 local terms energy: -141.359507 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -506.841185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.841185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196185 (E_RNA) where: Base-Base interactions energy: -368.616 where: short stacking energy: -141.450 Base-Backbone interact. energy: -1.167 local terms energy: -137.629136 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -481.590314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.590314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.194114 (E_RNA) where: Base-Base interactions energy: -351.647 where: short stacking energy: -136.893 Base-Backbone interact. energy: 5.146 local terms energy: -135.693114 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -413.902482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.902482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.918194 (E_RNA) where: Base-Base interactions energy: -293.587 where: short stacking energy: -109.684 Base-Backbone interact. energy: 1.332 local terms energy: -123.663776 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -564.024046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103449 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.035 local terms energy: -163.038590 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -561.554819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.554819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.647201 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.024 local terms energy: -169.794490 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -47.647 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -548.871104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251828 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.005 local terms energy: -152.061368 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.381 (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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -533.357774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.357774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716595 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.208 local terms energy: -155.894348 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -539.469499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.832992 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.084 local terms energy: -151.676570 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -49.557 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -529.084926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.084926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416995 (E_RNA) where: Base-Base interactions energy: -382.383 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.014 local terms energy: -147.020083 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -512.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.557377 (E_RNA) where: Base-Base interactions energy: -373.676 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.009 local terms energy: -138.873107 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -510.266979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.266979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383243 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.004 local terms energy: -136.603005 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -476.567542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.567542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.308734 (E_RNA) where: Base-Base interactions energy: -337.600 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.002 local terms energy: -139.705935 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -403.912156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.912156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.336259 (E_RNA) where: Base-Base interactions energy: -293.346 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.394 local terms energy: -113.596211 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 3.424 (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: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -574.657051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806143 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.005 local terms energy: -165.128975 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -546.808196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.808196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.965655 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.010 local terms energy: -154.544025 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -545.315154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480846 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.455 local terms energy: -158.109802 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -47.392 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -530.509723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.509723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.782052 (E_RNA) where: Base-Base interactions energy: -386.725 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.108 local terms energy: -143.949002 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -44.862 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -540.465985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.465985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.830945 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.025 local terms energy: -157.882701 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -45.951 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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -528.851846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.227363 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.001 local terms energy: -143.493431 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -46.054 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -539.592567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.592567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.845728 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.000 local terms energy: -148.413087 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -502.507724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.507724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.849261 (E_RNA) where: Base-Base interactions energy: -357.783 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.198 local terms energy: -144.916358 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -506.738544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.738544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.966631 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.124 local terms energy: -139.449989 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -418.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.062137 (E_RNA) where: Base-Base interactions energy: -296.131 where: short stacking energy: -107.680 Base-Backbone interact. energy: 3.135 local terms energy: -129.066006 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -553.702621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340071 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.012 local terms energy: -151.701689 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -553.457462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.708888 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.001 local terms energy: -166.262783 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -553.512505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875205 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.041 local terms energy: -164.026835 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -51.729 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -541.304301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493657 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.002 local terms energy: -157.575289 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -525.251484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.251484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.630959 (E_RNA) where: Base-Base interactions energy: -373.137 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.004 local terms energy: -152.489705 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -524.148834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.657590 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.324 local terms energy: -147.769742 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -529.017198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.017198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104210 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.453 local terms energy: -140.718916 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -498.358399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.358399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.745215 (E_RNA) where: Base-Base interactions energy: -354.364 where: short stacking energy: -136.957 Base-Backbone interact. energy: -0.123 local terms energy: -144.257625 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -501.819600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.819600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608373 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.005 local terms energy: -143.616398 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.318 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -429.521342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.521342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.009609 (E_RNA) where: Base-Base interactions energy: -305.884 where: short stacking energy: -105.517 Base-Backbone interact. energy: 0.400 local terms energy: -128.524931 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 4.488 (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: 130 Temperature: 0.900000 Total energy: -568.690569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914235 (E_RNA) where: Base-Base interactions energy: -406.759 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.047 local terms energy: -162.435999 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -550.586800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.586800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.931934 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.015 local terms energy: -157.799166 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -556.764374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.764374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.877284 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.000 local terms energy: -159.490440 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.062 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -542.964142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292845 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.001 local terms energy: -156.580336 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -527.166640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.166640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.618174 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.258 local terms energy: -152.162491 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -512.806308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.806308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279781 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.104 local terms energy: -133.834761 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -48.083 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -515.359997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786541 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.051 local terms energy: -140.434223 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -500.082835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.082835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.504412 (E_RNA) where: Base-Base interactions energy: -372.663 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.001 local terms energy: -127.840626 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -42.750 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: 130 Temperature: 1.300000 Total energy: -514.639629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948354 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.001 local terms energy: -139.397069 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.425 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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -412.698601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.698601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.293078 (E_RNA) where: Base-Base interactions energy: -298.309 where: short stacking energy: -105.255 Base-Backbone interact. energy: 0.859 local terms energy: -116.842907 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -561.654772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.848011 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.048 local terms energy: -163.557986 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -560.936113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.936113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343195 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.008 local terms energy: -158.962591 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -550.651523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.651523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.905799 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.003 local terms energy: -153.816257 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -537.977373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.223919 (E_RNA) where: Base-Base interactions energy: -381.626 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.005 local terms energy: -156.592471 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -48.832 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -524.002764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565747 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.358 local terms energy: -154.362456 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -45.430 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: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -506.785450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.785450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.853222 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.027 local terms energy: -142.272306 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -510.534828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.877599 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.474 local terms energy: -143.391218 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -48.430 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -496.429723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.429723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.662379 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.042 local terms energy: -137.552298 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -501.683860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.803337 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.001 local terms energy: -145.220552 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -41.202 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -395.168010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.168010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.764490 (E_RNA) where: Base-Base interactions energy: -294.612 where: short stacking energy: -110.771 Base-Backbone interact. energy: 0.077 local terms energy: -108.229921 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 7.596 (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: 132 Temperature: 0.900000 Total energy: -556.158095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.158095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387388 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.138 local terms energy: -165.859136 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -566.583934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.583934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088671 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.034 local terms energy: -169.081065 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -545.357857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.357857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659495 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.003 local terms energy: -163.111375 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.506 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -547.309053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.309053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783521 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.004 local terms energy: -157.424400 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -520.613444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.822665 (E_RNA) where: Base-Base interactions energy: -374.729 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.129 local terms energy: -145.964664 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -44.320 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: 132 Temperature: 1.150000 Total energy: -521.602548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.154610 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.006 local terms energy: -150.717184 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -519.617674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.617674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.133560 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.002 local terms energy: -138.294143 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -499.919056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.919056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832138 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -137.679 Base-Backbone interact. energy: 1.423 local terms energy: -140.101127 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -485.733929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.733929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.872332 (E_RNA) where: Base-Base interactions energy: -342.760 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.593 local terms energy: -143.520105 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -402.792514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.792514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.545823 (E_RNA) where: Base-Base interactions energy: -291.196 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.178 local terms energy: -113.171765 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 1.753 (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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -547.997129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.223826 (E_RNA) where: Base-Base interactions energy: -399.134 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.050 local terms energy: -149.153404 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -555.386855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.386855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787787 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.001 local terms energy: -169.812685 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -560.977119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134101 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.008 local terms energy: -166.966785 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -533.613491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.613491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.229805 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.009 local terms energy: -159.098781 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.571 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -525.899132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.899132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.530743 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.577 local terms energy: -146.546459 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -44.869 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -523.306634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.306634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.579441 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.008 local terms energy: -139.395399 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -523.929227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.929227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.180460 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.087 local terms energy: -144.789249 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -504.893820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173827 (E_RNA) where: Base-Base interactions energy: -361.143 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.001 local terms energy: -144.030451 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -502.132367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.132367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.064882 (E_RNA) where: Base-Base interactions energy: -350.254 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.060 local terms energy: -152.750912 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -397.116491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.116491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.061086 (E_RNA) where: Base-Base interactions energy: -299.500 where: short stacking energy: -113.974 Base-Backbone interact. energy: 1.589 local terms energy: -108.150775 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 8.945 (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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -562.812799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.441748 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.011 local terms energy: -158.241461 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -550.131681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.733929 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.166 local terms energy: -159.451943 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.505 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -540.216611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.641341 (E_RNA) where: Base-Base interactions energy: -385.192 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.061 local terms energy: -162.747060 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -528.776092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.874986 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.045 local terms energy: -146.025412 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -536.619900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.619900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.714051 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.009 local terms energy: -157.263306 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -511.524741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.524741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.646567 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.042 local terms energy: -143.612960 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -511.222979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.222979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362175 (E_RNA) where: Base-Base interactions energy: -358.045 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.199 local terms energy: -154.117314 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -489.725694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.725694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.487779 (E_RNA) where: Base-Base interactions energy: -361.589 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.025 local terms energy: -128.873743 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.213776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.213776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.133745 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.730 local terms energy: -142.997472 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -395.047581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.047581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.664922 (E_RNA) where: Base-Base interactions energy: -294.518 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.313 local terms energy: -106.833688 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -563.779579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925395 (E_RNA) where: Base-Base interactions energy: -394.359 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.003 local terms energy: -171.031907 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -543.630431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.630431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001276 (E_RNA) where: Base-Base interactions energy: -386.234 where: short stacking energy: -148.725 Base-Backbone interact. energy: 0.436 local terms energy: -158.202804 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -544.147988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.203474 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.049 local terms energy: -149.625235 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -543.937733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.937733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.106790 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.001 local terms energy: -150.532249 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -530.773131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.773131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.099434 (E_RNA) where: Base-Base interactions energy: -385.699 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.017 local terms energy: -145.383954 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -536.126129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.322497 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.028 local terms energy: -154.625729 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -512.378116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.378116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.561531 (E_RNA) where: Base-Base interactions energy: -364.548 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.135 local terms energy: -147.878112 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -40.528 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -503.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.016234 (E_RNA) where: Base-Base interactions energy: -375.119 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.004 local terms energy: -131.276220 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -497.862267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.229175 (E_RNA) where: Base-Base interactions energy: -363.487 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.062 local terms energy: -134.679948 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -45.019 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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -409.447430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.447430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.242876 (E_RNA) where: Base-Base interactions energy: -296.966 where: short stacking energy: -99.473 Base-Backbone interact. energy: 0.541 local terms energy: -113.818540 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -26.960 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -564.295108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.295108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658695 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.196 local terms energy: -160.497752 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -47.935 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: 136 Temperature: 0.950000 Total energy: -544.044997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.044997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228272 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.001 local terms energy: -160.962224 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -45.427 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -547.946638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.946638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.339635 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.002 local terms energy: -159.309137 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -537.339071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.339071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.751051 (E_RNA) where: Base-Base interactions energy: -389.600 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.004 local terms energy: -148.147164 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -51.344 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -524.099036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.099036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508024 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -139.488 Base-Backbone interact. energy: 0.415 local terms energy: -150.373007 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -43.843 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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -518.908562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237342 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.016 local terms energy: -138.443274 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -500.853615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.853615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.274245 (E_RNA) where: Base-Base interactions energy: -366.226 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.024 local terms energy: -135.472677 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -505.635264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.635264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.916143 (E_RNA) where: Base-Base interactions energy: -369.743 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.007 local terms energy: -136.166375 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -41.682 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -510.382914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.382914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869597 (E_RNA) where: Base-Base interactions energy: -367.257 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.083 local terms energy: -143.529648 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -46.848 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -393.526002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.526002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372188 (E_RNA) where: Base-Base interactions energy: -271.319 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.310 local terms energy: -128.743244 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 6.846 (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: 137 Temperature: 0.900000 Total energy: -563.161916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208983 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -152.993 Base-Backbone interact. energy: 0.810 local terms energy: -163.337166 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.488 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: 137 Temperature: 0.950000 Total energy: -553.311657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.311657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.501771 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.001 local terms energy: -160.298660 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -547.500467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.500467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.685146 (E_RNA) where: Base-Base interactions energy: -391.714 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.631 local terms energy: -155.340520 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -546.349294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.349294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.604618 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.020 local terms energy: -160.028030 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -529.115035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.115035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.518676 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.289 local terms energy: -148.416159 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -512.620318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.620318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.798472 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.025 local terms energy: -139.198301 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -43.738 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -510.226454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.226454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741497 (E_RNA) where: Base-Base interactions energy: -370.833 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.008 local terms energy: -140.993520 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -510.050660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.050660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490652 (E_RNA) where: Base-Base interactions energy: -375.464 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.114 local terms energy: -134.912536 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -46.724 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: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -500.873666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.873666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.729413 (E_RNA) where: Base-Base interactions energy: -366.007 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.036 local terms energy: -138.072864 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -393.427948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.427948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.859544 (E_RNA) where: Base-Base interactions energy: -269.338 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.060 local terms energy: -129.461612 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -564.624001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102389 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.313 local terms energy: -172.257961 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -556.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.535076 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.001 local terms energy: -163.434317 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -547.838705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903435 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.005 local terms energy: -142.651293 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -537.575464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.575464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.906441 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -147.700 Base-Backbone interact. energy: 0.389 local terms energy: -152.070263 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -524.997010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.997010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.036274 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.127 local terms energy: -146.103583 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.237 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -524.734495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.734495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.990393 (E_RNA) where: Base-Base interactions energy: -368.652 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.001 local terms energy: -156.337592 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -516.588029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.588029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.066779 (E_RNA) where: Base-Base interactions energy: -369.713 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.009 local terms energy: -147.565310 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -514.558543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.558543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.378292 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.590 local terms energy: -147.262817 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -496.838897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.838897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.953680 (E_RNA) where: Base-Base interactions energy: -359.386 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.046 local terms energy: -139.521772 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -386.375997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.375997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586607 (E_RNA) where: Base-Base interactions energy: -280.127 where: short stacking energy: -107.447 Base-Backbone interact. energy: 3.890 local terms energy: -115.349821 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -562.874512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.690409 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -158.066 Base-Backbone interact. energy: 1.081 local terms energy: -170.227945 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -555.310037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.310037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860034 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.244 local terms energy: -156.053172 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -537.131775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216237 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.184 local terms energy: -157.306599 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -539.766552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.766552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.277864 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.592 local terms energy: -153.358839 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -46.406 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -527.047084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.047084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.270855 (E_RNA) where: Base-Base interactions energy: -372.289 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.013 local terms energy: -154.968364 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -499.401617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684404 (E_RNA) where: Base-Base interactions energy: -359.777 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.784 local terms energy: -139.122643 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -512.386259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.638062 (E_RNA) where: Base-Base interactions energy: -366.158 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.157 local terms energy: -146.323168 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -495.453330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.453330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.607519 (E_RNA) where: Base-Base interactions energy: -360.723 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.195 local terms energy: -134.689631 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -501.487483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.487483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.174038 (E_RNA) where: Base-Base interactions energy: -369.141 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.392 local terms energy: -132.641287 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -354.320080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.320080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.899886 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.552 local terms energy: -107.582994 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -553.393963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.393963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.667600 (E_RNA) where: Base-Base interactions energy: -394.917 where: short stacking energy: -152.912 Base-Backbone interact. energy: 1.306 local terms energy: -160.056625 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.580 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: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -558.461002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.461002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617904 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -155.851 Base-Backbone interact. energy: 0.077 local terms energy: -157.624250 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -554.081904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668450 (E_RNA) where: Base-Base interactions energy: -391.156 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.285 local terms energy: -163.227549 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.152 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -543.597617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.597617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757187 (E_RNA) where: Base-Base interactions energy: -388.582 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.004 local terms energy: -155.956953 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -525.958855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.146951 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -145.977 Base-Backbone interact. energy: 0.939 local terms energy: -153.853661 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -497.158499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.158499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.222680 (E_RNA) where: Base-Base interactions energy: -360.350 where: short stacking energy: -128.769 Base-Backbone interact. energy: 0.688 local terms energy: -137.560352 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -41.898 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: 140 Temperature: 1.200000 Total energy: -494.386457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.386457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.792789 (E_RNA) where: Base-Base interactions energy: -361.704 where: short stacking energy: -135.358 Base-Backbone interact. energy: -0.087 local terms energy: -133.001195 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -503.340021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.340021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.760302 (E_RNA) where: Base-Base interactions energy: -365.576 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.008 local terms energy: -138.176364 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -43.700 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -502.397311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.397311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.790342 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.280 local terms energy: -135.568544 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -386.527117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.527117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850711 (E_RNA) where: Base-Base interactions energy: -262.815 where: short stacking energy: -104.069 Base-Backbone interact. energy: 2.560 local terms energy: -131.595608 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -563.903072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.903072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191714 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.003 local terms energy: -165.827212 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -554.793873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971031 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.006 local terms energy: -160.454488 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -557.783930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403085 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.012 local terms energy: -163.659195 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.820 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -534.437916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.437916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526820 (E_RNA) where: Base-Base interactions energy: -386.553 where: short stacking energy: -149.434 Base-Backbone interact. energy: -0.007 local terms energy: -147.967187 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -534.499603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.499603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777544 (E_RNA) where: Base-Base interactions energy: -384.929 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.022 local terms energy: -149.826284 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -509.538955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.831592 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.044 local terms energy: -139.631082 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -509.098031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.098031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.471431 (E_RNA) where: Base-Base interactions energy: -363.025 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.055 local terms energy: -146.391572 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -41.725 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -498.152393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.152393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.462152 (E_RNA) where: Base-Base interactions energy: -357.111 where: short stacking energy: -131.948 Base-Backbone interact. energy: 1.046 local terms energy: -142.397183 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -459.384622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.384622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.796587 (E_RNA) where: Base-Base interactions energy: -344.544 where: short stacking energy: -127.541 Base-Backbone interact. energy: -0.008 local terms energy: -116.592985 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -403.813959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.813959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.372021 (E_RNA) where: Base-Base interactions energy: -303.818 where: short stacking energy: -105.139 Base-Backbone interact. energy: 1.121 local terms energy: -107.674667 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -562.621268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732345 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.061 local terms energy: -169.763859 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -559.337541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601535 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.386549 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -554.264027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743027 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.282 local terms energy: -160.857704 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -530.905176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.905176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.004334 (E_RNA) where: Base-Base interactions energy: -382.322 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.067 local terms energy: -148.637360 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -538.459537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.459537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551002 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.003 local terms energy: -154.545508 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -514.362007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.362007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.736354 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.013 local terms energy: -137.481830 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -47.637 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -513.315813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.315813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467443 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.001 local terms energy: -147.537477 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -488.021663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.021663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.610603 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.468 local terms energy: -131.168179 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -42.174 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: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -422.816686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.816686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.185230 (E_RNA) where: Base-Base interactions energy: -307.287 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.273 local terms energy: -118.624581 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 3.369 (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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -461.421847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.421847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839403 (E_RNA) where: Base-Base interactions energy: -339.173 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.186 local terms energy: -126.529313 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -553.973925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.973925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324298 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.164 local terms energy: -149.906666 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.677 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: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -558.739557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052779 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.265 local terms energy: -160.026014 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -556.508686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.928895 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.044 local terms energy: -156.062299 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -532.179414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614390 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.004 local terms energy: -144.627093 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -525.284354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441387 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.002 local terms energy: -149.635766 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -46.687 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -513.268988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.268988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487788 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.006 local terms energy: -139.208259 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.219 (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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -517.730267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.094952 (E_RNA) where: Base-Base interactions energy: -371.315 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.032 local terms energy: -146.747941 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -503.792334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.792334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.123917 (E_RNA) where: Base-Base interactions energy: -357.849 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.002 local terms energy: -146.272546 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -414.925733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.925733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.371102 (E_RNA) where: Base-Base interactions energy: -310.723 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.212 local terms energy: -106.435683 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 2.445 (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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -477.700300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.700300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.167413 (E_RNA) where: Base-Base interactions energy: -347.633 where: short stacking energy: -126.365 Base-Backbone interact. energy: -0.446 local terms energy: -131.918479 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -572.241503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.241503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281622 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.042 local terms energy: -164.205990 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -559.756569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.907962 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.711 local terms energy: -159.618025 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.247 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -535.008415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278486 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.003 local terms energy: -143.177281 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -45.339 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -532.404670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.404670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.612761 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.001 local terms energy: -150.393576 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -46.347 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -524.898918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.898918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.958992 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.051 local terms energy: -139.887760 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -521.055566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.055566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.706761 (E_RNA) where: Base-Base interactions energy: -371.365 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.077 local terms energy: -150.264358 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -503.330762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.330762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723548 (E_RNA) where: Base-Base interactions energy: -368.082 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.085 local terms energy: -135.556831 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -44.553 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -510.763293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.763293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.114047 (E_RNA) where: Base-Base interactions energy: -364.556 where: short stacking energy: -142.796 Base-Backbone interact. energy: 0.190 local terms energy: -147.295325 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -478.994536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.994536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.037943 (E_RNA) where: Base-Base interactions energy: -350.890 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.019 local terms energy: -129.161820 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -424.117806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.117806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.151452 (E_RNA) where: Base-Base interactions energy: -321.485 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.274 local terms energy: -103.391834 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -567.313347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.579301 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.513 local terms energy: -163.754937 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -555.530935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.530935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616122 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.021 local terms energy: -163.116955 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -554.765676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.928710 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.029 local terms energy: -162.633647 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -545.695595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.695595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.067610 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.001 local terms energy: -154.992495 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.893 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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -529.016800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.016800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.223047 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.001 local terms energy: -149.934934 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -511.289249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.289249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.044088 (E_RNA) where: Base-Base interactions energy: -370.016 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.004 local terms energy: -142.023907 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -502.955175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.955175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.302504 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -143.515 Base-Backbone interact. energy: 1.839 local terms energy: -138.141578 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -479.132271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.132271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.548217 (E_RNA) where: Base-Base interactions energy: -355.473 where: short stacking energy: -128.721 Base-Backbone interact. energy: -0.143 local terms energy: -124.418037 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -486.948683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.459999 (E_RNA) where: Base-Base interactions energy: -352.065 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.006 local terms energy: -135.388701 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -424.402929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.402929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.831312 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.961 local terms energy: -119.175769 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -562.263711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411652 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -151.268 Base-Backbone interact. energy: -1.011 local terms energy: -167.343225 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -51.685 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -568.521281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.521281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.125600 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.000 local terms energy: -167.545266 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.639 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -546.533730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.533730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.060565 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.341 local terms energy: -153.314540 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -47.149 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -550.099436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203678 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.629 local terms energy: -153.890166 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -528.548621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.548621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.981851 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.005 local terms energy: -140.187390 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -525.877214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.877214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.149405 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.035 local terms energy: -154.088682 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -500.852930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.852930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.811229 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.176 local terms energy: -132.620140 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -493.416908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.416908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837302 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.043 local terms energy: -134.984705 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.283 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -515.529410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.529410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.853222 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.581 local terms energy: -145.938767 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -47.237 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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -434.338076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.338076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.038020 (E_RNA) where: Base-Base interactions energy: -310.926 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.276 local terms energy: -125.836134 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -565.567870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.567870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816864 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.285 local terms energy: -167.867020 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -559.364463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654620 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.002 local terms energy: -155.720317 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.834 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: 147 Temperature: 1.000000 Total energy: -552.384447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699396 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.008 local terms energy: -162.888339 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -546.410663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.410663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.598508 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.574 local terms energy: -161.805221 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -539.192377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.192377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.774361 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -144.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.483535 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -503.294365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.754882 (E_RNA) where: Base-Base interactions energy: -370.732 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.199 local terms energy: -132.880711 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -516.728293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.788181 (E_RNA) where: Base-Base interactions energy: -376.302 where: short stacking energy: -144.867 Base-Backbone interact. energy: 1.367 local terms energy: -141.853345 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.468 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -508.710197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.710197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.119553 (E_RNA) where: Base-Base interactions energy: -364.456 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.048 local terms energy: -144.616088 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -498.807385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.807385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.952314 (E_RNA) where: Base-Base interactions energy: -370.197 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.044 local terms energy: -128.711252 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -43.434 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -409.371175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.371175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.532354 (E_RNA) where: Base-Base interactions energy: -296.433 where: short stacking energy: -113.078 Base-Backbone interact. energy: -0.160 local terms energy: -117.939550 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -553.667326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.667326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853231 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.019 local terms energy: -152.418591 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -543.787389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344514 (E_RNA) where: Base-Base interactions energy: -383.339 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.002 local terms energy: -161.003523 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.477 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -544.932352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.932352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.153546 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.003 local terms energy: -162.594705 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -547.946031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.946031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086508 (E_RNA) where: Base-Base interactions energy: -377.214 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.301 local terms energy: -170.571174 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -526.166964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.166964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666865 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.004 local terms energy: -140.468022 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -507.564868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.564868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.680947 (E_RNA) where: Base-Base interactions energy: -369.100 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.036 local terms energy: -138.545570 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -39.913 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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -519.762566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.762566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135578 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.030 local terms energy: -155.750901 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -507.542274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.542274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.793713 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.056 local terms energy: -137.021981 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -479.956181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.956181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563920 (E_RNA) where: Base-Base interactions energy: -351.572 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.127 local terms energy: -128.864858 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -380.059383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.059383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.949353 (E_RNA) where: Base-Base interactions energy: -267.607 where: short stacking energy: -103.174 Base-Backbone interact. energy: 1.049 local terms energy: -122.391201 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 8.890 (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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -561.750666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.750666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.863506 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -158.456 Base-Backbone interact. energy: 0.760 local terms energy: -164.801160 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.007 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: 149 Temperature: 0.950000 Total energy: -558.937807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.937807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152948 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.223 local terms energy: -155.582613 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.438 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -554.574054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654304 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.009 local terms energy: -161.071006 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -543.495879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558759 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.001 local terms energy: -155.543477 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -522.478642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.478642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641608 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.171 local terms energy: -138.957945 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -513.036938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.036938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.141568 (E_RNA) where: Base-Base interactions energy: -371.540 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.180 local terms energy: -142.545541 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -511.017646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.348925 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.432 local terms energy: -134.358883 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -500.350585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.350585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.662447 (E_RNA) where: Base-Base interactions energy: -366.939 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.644 local terms energy: -133.079826 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -511.278011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.278011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588179 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.003 local terms energy: -142.684549 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -372.182286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.182286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.798231 (E_RNA) where: Base-Base interactions energy: -276.462 where: short stacking energy: -108.533 Base-Backbone interact. energy: 0.869 local terms energy: -113.204674 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 16.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -554.016514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313468 (E_RNA) where: Base-Base interactions energy: -396.641 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.002 local terms energy: -158.524535 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -560.975237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.975237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277528 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.009 local terms energy: -157.839798 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -557.431491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567571 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.001 local terms energy: -150.727394 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -535.338145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.338145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.735447 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.002 local terms energy: -148.771522 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.196 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -529.303854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.303854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.634913 (E_RNA) where: Base-Base interactions energy: -376.583 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.012 local terms energy: -153.040859 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -530.079514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.079514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422739 (E_RNA) where: Base-Base interactions energy: -375.577 where: short stacking energy: -142.725 Base-Backbone interact. energy: 0.409 local terms energy: -155.591451 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -518.269341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.514653 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.057 local terms energy: -139.815293 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.317 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -494.507648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.507648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.145763 (E_RNA) where: Base-Base interactions energy: -359.683 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.769 local terms energy: -136.497760 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -491.328352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.328352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.977730 (E_RNA) where: Base-Base interactions energy: -354.807 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.213 local terms energy: -136.957045 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -46.437 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -356.973570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.973570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.875728 (E_RNA) where: Base-Base interactions energy: -247.450 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.216 local terms energy: -121.209400 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 11.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -552.902230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045482 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.609 local terms energy: -158.198778 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -48.565 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -556.312702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.312702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600060 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.043 local terms energy: -156.797361 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.157 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -545.697146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.697146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.967966 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.401 local terms energy: -148.249545 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -542.897817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.262534 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.026 local terms energy: -146.577583 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -543.978137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.978137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.238650 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.001 local terms energy: -152.690623 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -526.038727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.038727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.323259 (E_RNA) where: Base-Base interactions energy: -375.682 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.023 local terms energy: -150.618291 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -46.075 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -510.083863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392366 (E_RNA) where: Base-Base interactions energy: -374.543 where: short stacking energy: -142.838 Base-Backbone interact. energy: 2.049 local terms energy: -137.898373 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -517.705471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.863763 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.587 local terms energy: -139.904855 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -478.300292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.300292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.623033 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.330 local terms energy: -120.567167 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -42.523 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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -384.815944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.815944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769140 (E_RNA) where: Base-Base interactions energy: -271.798 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.091 local terms energy: -118.879961 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -565.270142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431297 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.003 local terms energy: -164.859154 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -553.216932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.216932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272973 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.613 local terms energy: -152.709691 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -547.371776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.545041 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.280 local terms energy: -157.316573 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -543.855257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.855257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097934 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.004 local terms energy: -153.265467 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.923 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: 152 Temperature: 1.100000 Total energy: -526.599596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.599596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.818465 (E_RNA) where: Base-Base interactions energy: -378.464 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.001 local terms energy: -148.353461 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -46.555 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -526.867499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.867499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050923 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.134 local terms energy: -155.498763 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -506.395839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.759341 (E_RNA) where: Base-Base interactions energy: -364.982 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.100 local terms energy: -141.676807 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -519.497143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.497143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.750640 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.042 local terms energy: -141.789353 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -483.690441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.690441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647734 (E_RNA) where: Base-Base interactions energy: -350.750 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.055 local terms energy: -134.842905 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -388.716880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.197893 (E_RNA) where: Base-Base interactions energy: -286.056 where: short stacking energy: -94.816 Base-Backbone interact. energy: -0.224 local terms energy: -103.918236 where: bonds (distance) C4'-P energy: -3.324 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -562.649862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.649862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930835 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.011 local terms energy: -168.935524 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -554.666004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829064 (E_RNA) where: Base-Base interactions energy: -394.455 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.001 local terms energy: -160.373583 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.737 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -549.314285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597915 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.006 local terms energy: -155.569976 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -522.966998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.966998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388940 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.005 local terms energy: -143.016726 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -536.796373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.796373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.388263 (E_RNA) where: Base-Base interactions energy: -385.445 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.008 local terms energy: -152.498659 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -515.595661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.595661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.236658 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.789 local terms energy: -141.020481 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -518.307993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.307993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.088515 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.124 local terms energy: -153.448259 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -495.789494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.789494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.145080 (E_RNA) where: Base-Base interactions energy: -366.188 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.081 local terms energy: -129.875951 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -518.552309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.661848 (E_RNA) where: Base-Base interactions energy: -368.884 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.077 local terms energy: -149.701371 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -392.859534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.859534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.169809 (E_RNA) where: Base-Base interactions energy: -279.693 where: short stacking energy: -102.504 Base-Backbone interact. energy: 2.128 local terms energy: -117.604826 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -570.309577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532190 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.002 local terms energy: -162.804256 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -572.525029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724858 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.002 local terms energy: -167.459541 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -540.985481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.985481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.147630 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.002 local terms energy: -147.391312 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -541.226184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.226184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.586690 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.072 local terms energy: -154.219722 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -532.997531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187920 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.038 local terms energy: -145.782363 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -519.312293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.482940 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.416 local terms energy: -138.567928 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -43.138 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: 154 Temperature: 1.200000 Total energy: -517.832285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.832285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.431043 (E_RNA) where: Base-Base interactions energy: -368.897 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.004 local terms energy: -149.530479 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.598 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -508.222805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.222805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.467422 (E_RNA) where: Base-Base interactions energy: -363.527 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.049 local terms energy: -146.924269 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -503.067761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.067761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.855025 (E_RNA) where: Base-Base interactions energy: -369.985 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.202 local terms energy: -133.667780 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -47.372 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: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -427.994332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.994332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.097566 (E_RNA) where: Base-Base interactions energy: -297.971 where: short stacking energy: -117.959 Base-Backbone interact. energy: 0.987 local terms energy: -135.113484 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 4.103 (S_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: 155 Temperature: 0.900000 Total energy: -561.193394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.193394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.429414 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.012 local terms energy: -154.445117 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.059 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -552.735399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.735399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030076 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.033 local terms energy: -161.123800 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -538.953304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408325 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.001 local terms energy: -144.890219 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -527.105956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.105956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.554216 (E_RNA) where: Base-Base interactions energy: -379.375 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.001 local terms energy: -148.178376 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.933 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -525.140937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.140937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.334794 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.487 local terms energy: -154.770587 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -517.374832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.374832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307054 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.001 local terms energy: -142.455418 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.763 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -514.747583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.881052 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.022 local terms energy: -135.709254 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -513.452676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.452676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.613498 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.303 local terms energy: -133.204049 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -501.750169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.750169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671840 (E_RNA) where: Base-Base interactions energy: -364.132 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.095 local terms energy: -138.444988 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -404.860516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.860516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253763 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.566 local terms energy: -127.525780 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 5.393 (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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -557.909972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.059946 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.019 local terms energy: -157.772165 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -557.232500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.232500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724437 (E_RNA) where: Base-Base interactions energy: -398.596 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.012 local terms energy: -159.116004 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -552.521276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.521276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.792476 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.002 local terms energy: -159.002567 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -527.442962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697824 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -139.864 Base-Backbone interact. energy: -0.293 local terms energy: -149.569517 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -43.478 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: 156 Temperature: 1.100000 Total energy: -522.105735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.105735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158628 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.006 local terms energy: -146.601438 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -524.516311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.516311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.688556 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.113 local terms energy: -145.577272 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -504.372253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.903068 (E_RNA) where: Base-Base interactions energy: -361.192 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.010 local terms energy: -144.950636 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -503.503632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.132161 (E_RNA) where: Base-Base interactions energy: -363.537 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.007 local terms energy: -140.588534 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -490.268680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.268680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.508519 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.009 local terms energy: -123.756267 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -43.886 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -384.107952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.107952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.198182 (E_RNA) where: Base-Base interactions energy: -271.296 where: short stacking energy: -99.863 Base-Backbone interact. energy: 0.466 local terms energy: -120.367900 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. 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: -568.744579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.853996 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.009 local terms energy: -163.017232 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -553.226219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.508026 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.280 local terms energy: -154.117918 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.838 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -548.660259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717352 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.019 local terms energy: -150.268450 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -537.119608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.992529 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.000 local terms energy: -149.121807 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -541.982135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415041 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.053 local terms energy: -158.659370 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -524.101884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.101884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.628667 (E_RNA) where: Base-Base interactions energy: -379.042 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.052 local terms energy: -149.357798 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -509.698285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.698285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.104394 (E_RNA) where: Base-Base interactions energy: -367.984 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.064 local terms energy: -142.056622 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -497.929691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.929691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.502914 (E_RNA) where: Base-Base interactions energy: -362.075 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.012 local terms energy: -136.415285 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -45.153 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: 157 Temperature: 1.300000 Total energy: -492.658778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.658778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.634891 (E_RNA) where: Base-Base interactions energy: -343.730 where: short stacking energy: -134.531 Base-Backbone interact. energy: -0.015 local terms energy: -149.890119 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.976 (S_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: 157 Temperature: 1.350000 Total energy: -412.865837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.865837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.419162 (E_RNA) where: Base-Base interactions energy: -284.926 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.234 local terms energy: -128.566292 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -567.989314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095552 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.238 local terms energy: -167.441316 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.254 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -559.473491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.473491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603523 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.028 local terms energy: -158.700591 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.130 (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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -554.855012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.855012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022201 (E_RNA) where: Base-Base interactions energy: -394.591 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.002 local terms energy: -160.429062 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -47.383 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -542.199252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.242891 (E_RNA) where: Base-Base interactions energy: -380.955 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.158 local terms energy: -161.129311 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -532.800945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284372 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.159 local terms energy: -150.562139 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -525.987103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.987103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.188636 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.265 local terms energy: -150.551754 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -497.453755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807443 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -138.842 Base-Backbone interact. energy: -0.033 local terms energy: -144.271700 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -46.822 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -498.330057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.570535 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.057 local terms energy: -135.239805 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -42.674 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -497.784505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.784505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.099674 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.607 local terms energy: -133.082396 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -420.391342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.391342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695905 (E_RNA) where: Base-Base interactions energy: -296.979 where: short stacking energy: -115.300 Base-Backbone interact. energy: 0.261 local terms energy: -125.978372 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 2.305 (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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -565.152018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449078 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.108 local terms energy: -166.949976 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.635 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -553.948333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992518 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.580 local terms energy: -154.719548 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.503 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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -550.523851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866102 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.015 local terms energy: -158.827980 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -540.128929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.128929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.669897 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.006 local terms energy: -155.838942 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -537.782570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.201563 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.156 local terms energy: -155.892306 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -507.719903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.719903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.044236 (E_RNA) where: Base-Base interactions energy: -374.619 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.385 local terms energy: -134.303189 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -518.071920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.071920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.256221 (E_RNA) where: Base-Base interactions energy: -374.423 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.001 local terms energy: -143.831833 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.028 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -504.068493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.068493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.321254 (E_RNA) where: Base-Base interactions energy: -368.538 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.547 local terms energy: -135.236200 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -486.606020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.606020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.216505 (E_RNA) where: Base-Base interactions energy: -351.299 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.001 local terms energy: -135.916573 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -44.202 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: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -376.496034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.496034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.996441 (E_RNA) where: Base-Base interactions energy: -275.817 where: short stacking energy: -96.159 Base-Backbone interact. energy: -0.863 local terms energy: -108.317054 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -565.920191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137319 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.029 local terms energy: -161.874567 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -50.098 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -571.669729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.669729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.790354 (E_RNA) where: Base-Base interactions energy: -399.684 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.002 local terms energy: -172.104056 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -544.669608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.669608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.030152 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.532 local terms energy: -164.770107 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -537.691801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.801626 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.149 local terms energy: -153.587992 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -532.373166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507759 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.588 local terms energy: -141.183485 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -518.806670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.806670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.083596 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.124 local terms energy: -140.506378 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -522.440128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.440128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.618001 (E_RNA) where: Base-Base interactions energy: -370.408 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.079 local terms energy: -152.130623 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -515.877594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.877594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312025 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.216 local terms energy: -142.676962 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -46.581 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -482.490759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.490759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.158917 (E_RNA) where: Base-Base interactions energy: -346.608 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.179 local terms energy: -137.947543 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -379.527674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.527674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.418025 (E_RNA) where: Base-Base interactions energy: -286.643 where: short stacking energy: -100.175 Base-Backbone interact. energy: -0.046 local terms energy: -93.728909 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -26.790 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: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -563.009179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293923 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.009 local terms energy: -161.963284 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -549.410857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614643 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.300 local terms energy: -156.143998 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -558.949378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.949378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286546 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.674 local terms energy: -168.041303 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -52.376 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -531.602598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092777 (E_RNA) where: Base-Base interactions energy: -381.006 where: short stacking energy: -146.108 Base-Backbone interact. energy: 1.617 local terms energy: -154.506006 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -539.452908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078079 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.006 local terms energy: -155.828348 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -519.882964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.882964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.343834 (E_RNA) where: Base-Base interactions energy: -375.280 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.004 local terms energy: -145.059920 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -45.850 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -511.904479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.904479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.210638 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -142.443 Base-Backbone interact. energy: -0.007 local terms energy: -136.032898 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -508.351269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.351269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452428 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.485 local terms energy: -142.775710 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -487.017384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.017384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.995672 (E_RNA) where: Base-Base interactions energy: -354.238 where: short stacking energy: -136.614 Base-Backbone interact. energy: -0.471 local terms energy: -133.286068 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -390.344916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.344916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.909413 (E_RNA) where: Base-Base interactions energy: -284.305 where: short stacking energy: -98.829 Base-Backbone interact. energy: -0.733 local terms energy: -116.871377 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 11.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -561.633543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831915 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.036 local terms energy: -152.845960 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -550.034361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.034361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.392559 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.030 local terms energy: -163.532597 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -549.577478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.577478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.943187 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.588 local terms energy: -154.582329 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -542.233290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.233290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.703729 (E_RNA) where: Base-Base interactions energy: -388.108 where: short stacking energy: -152.712 Base-Backbone interact. energy: 0.479 local terms energy: -155.074949 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -46.728 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -529.251426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.251426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534537 (E_RNA) where: Base-Base interactions energy: -386.959 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.261 local terms energy: -142.314684 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -525.324611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.324611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392000 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -141.127 Base-Backbone interact. energy: 0.232 local terms energy: -142.851389 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -46.899 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -497.423958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.423958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220455 (E_RNA) where: Base-Base interactions energy: -360.830 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.250 local terms energy: -137.141355 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -43.233 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -502.768204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.768204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.087046 (E_RNA) where: Base-Base interactions energy: -357.608 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.178 local terms energy: -146.714722 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -485.610631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.610631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.082596 (E_RNA) where: Base-Base interactions energy: -348.593 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.106 local terms energy: -137.384060 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -381.949020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.949020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.211762 (E_RNA) where: Base-Base interactions energy: -268.534 where: short stacking energy: -95.901 Base-Backbone interact. energy: -0.339 local terms energy: -121.356832 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -559.473920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.473920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804201 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.004 local terms energy: -158.408189 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -49.240 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -560.323316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.578140 (E_RNA) where: Base-Base interactions energy: -391.336 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.488 local terms energy: -168.753803 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -541.382222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.382222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474285 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.004 local terms energy: -147.438463 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -48.847 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -542.362735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.362735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624801 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.028 local terms energy: -147.856336 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -524.766653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.766653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.104449 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -141.074 Base-Backbone interact. energy: 0.716 local terms energy: -147.405773 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -529.459364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.459364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757276 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -148.618 Base-Backbone interact. energy: 0.001 local terms energy: -148.375198 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -501.418744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.418744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727241 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.125 local terms energy: -136.502225 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -42.873 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: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -485.986649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.131354 (E_RNA) where: Base-Base interactions energy: -362.682 where: short stacking energy: -137.321 Base-Backbone interact. energy: -0.002 local terms energy: -124.569036 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -464.539619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.539619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.689117 (E_RNA) where: Base-Base interactions energy: -334.288 where: short stacking energy: -122.175 Base-Backbone interact. energy: -0.092 local terms energy: -131.309592 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -405.268969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.268969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.874783 (E_RNA) where: Base-Base interactions energy: -285.437 where: short stacking energy: -100.180 Base-Backbone interact. energy: -0.464 local terms energy: -123.973435 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -571.828972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.182549 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.157 local terms energy: -167.575242 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -50.187 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -565.653328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.708869 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.004 local terms energy: -165.662618 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -546.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910331 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.125 local terms energy: -157.198845 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -537.797599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.797599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.948872 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.001 local terms energy: -160.916766 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -530.428494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.428494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783760 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.290 local terms energy: -141.149166 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -508.381668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.381668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639908 (E_RNA) where: Base-Base interactions energy: -355.569 where: short stacking energy: -135.152 Base-Backbone interact. energy: 0.625 local terms energy: -153.695853 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -41.760 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -509.671673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558555 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.008 local terms energy: -142.505364 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -509.084958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.084958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.513173 (E_RNA) where: Base-Base interactions energy: -367.634 where: short stacking energy: -139.772 Base-Backbone interact. energy: 1.761 local terms energy: -143.640239 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -488.264602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.264602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.770894 (E_RNA) where: Base-Base interactions energy: -361.058 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.360 local terms energy: -127.353401 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -39.142 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -411.362750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.362750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.778720 (E_RNA) where: Base-Base interactions energy: -306.452 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.190 local terms energy: -109.136900 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -578.401477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817655 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.002 local terms energy: -174.518119 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -555.497446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.779912 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.122 local terms energy: -168.272117 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -47.252 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -548.057477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.057477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271785 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.043 local terms energy: -159.417171 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -557.271143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381113 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.002 local terms energy: -158.921195 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -52.096 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: 165 Temperature: 1.100000 Total energy: -518.999224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.466924 (E_RNA) where: Base-Base interactions energy: -369.106 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.015 local terms energy: -150.346147 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -41.729 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -512.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.283972 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.042 local terms energy: -142.014891 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -510.786260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.786260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.188578 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.141 local terms energy: -139.297892 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -494.307545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.307545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615066 (E_RNA) where: Base-Base interactions energy: -353.965 where: short stacking energy: -129.633 Base-Backbone interact. energy: -0.186 local terms energy: -140.787442 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -497.978879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.978879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.514990 (E_RNA) where: Base-Base interactions energy: -350.862 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.075 local terms energy: -147.578193 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -403.474951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.474951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.014422 (E_RNA) where: Base-Base interactions energy: -300.587 where: short stacking energy: -106.862 Base-Backbone interact. energy: -0.364 local terms energy: -104.062977 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -564.859563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.859563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.977787 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.192 local terms energy: -163.108031 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -558.187179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.187179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504481 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.030 local terms energy: -157.296215 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.473 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -542.271232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745131 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.082 local terms energy: -162.609601 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -543.505569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.505569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.788824 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.001 local terms energy: -160.260827 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -533.741034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.741034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.960914 (E_RNA) where: Base-Base interactions energy: -378.721 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.007 local terms energy: -155.233206 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -508.671600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.671600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.069712 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.164 local terms energy: -136.228983 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -512.854546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.854546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.170805 (E_RNA) where: Base-Base interactions energy: -370.206 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.167 local terms energy: -142.797412 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -513.977122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.112339 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.104 local terms energy: -140.146257 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -501.096651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.096651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739779 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.072 local terms energy: -137.789116 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -406.504389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.504389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.456286 (E_RNA) where: Base-Base interactions energy: -297.074 where: short stacking energy: -104.373 Base-Backbone interact. energy: 0.507 local terms energy: -111.889112 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -28.713 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -573.560199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773045 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.001 local terms energy: -167.322816 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.638 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -551.164621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.164621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.684436 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.292 local terms energy: -165.036793 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -547.354086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.354086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.920970 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.013 local terms energy: -154.669662 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.323 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -553.712837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003562 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.100 local terms energy: -163.547254 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -525.576124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.576124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745492 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.054 local terms energy: -147.797660 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -506.362076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.362076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015389 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -140.124 Base-Backbone interact. energy: 0.354 local terms energy: -135.610993 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -44.253 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: 167 Temperature: 1.200000 Total energy: -524.859596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.859596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.405370 (E_RNA) where: Base-Base interactions energy: -382.999 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.276 local terms energy: -142.130631 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -47.692 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -501.697280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.697280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105166 (E_RNA) where: Base-Base interactions energy: -357.369 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.793 local terms energy: -143.942565 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -490.219418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.660667 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.004 local terms energy: -125.509337 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -407.561006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.561006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.192851 (E_RNA) where: Base-Base interactions energy: -297.792 where: short stacking energy: -105.925 Base-Backbone interact. energy: 1.118 local terms energy: -113.518536 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -562.948862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014288 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.002 local terms energy: -165.088197 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -569.450797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832931 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.122 local terms energy: -167.420865 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.190 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: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -545.508324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.508324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692611 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.009 local terms energy: -165.973142 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -546.336183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.336183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465282 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.000 local terms energy: -147.184340 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -540.378909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.378909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863967 (E_RNA) where: Base-Base interactions energy: -386.792 where: short stacking energy: -158.506 Base-Backbone interact. energy: -1.062 local terms energy: -153.009578 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -50.464 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -521.992575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.391927 (E_RNA) where: Base-Base interactions energy: -379.549 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.305 local terms energy: -142.858490 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -515.169106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.169106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.478746 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -144.275 Base-Backbone interact. energy: -0.001 local terms energy: -143.522759 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -495.219255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.219255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.667566 (E_RNA) where: Base-Base interactions energy: -356.028 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.214 local terms energy: -139.426016 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -501.795651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.795651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.259224 (E_RNA) where: Base-Base interactions energy: -361.081 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.021 local terms energy: -141.158007 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -41.906 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: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -401.582912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.582912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.265848 (E_RNA) where: Base-Base interactions energy: -288.657 where: short stacking energy: -113.120 Base-Backbone interact. energy: 0.792 local terms energy: -119.401314 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -556.667619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.667619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.068161 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.192 local terms energy: -157.344457 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -547.639777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748136 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.004 local terms energy: -155.042082 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -559.426240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496883 (E_RNA) where: Base-Base interactions energy: -399.304 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.008 local terms energy: -160.185005 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -543.774513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.774513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.102490 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.125 local terms energy: -155.897226 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -530.911897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.911897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347931 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.000 local terms energy: -154.847695 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.194 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -533.281688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.281688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.585450 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.069 local terms energy: -147.990422 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -501.227266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.227266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519650 (E_RNA) where: Base-Base interactions energy: -365.376 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.002 local terms energy: -136.141800 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -503.034155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.034155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.551224 (E_RNA) where: Base-Base interactions energy: -359.462 where: short stacking energy: -138.731 Base-Backbone interact. energy: -0.315 local terms energy: -143.773848 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -492.314980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.314980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.569251 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.151 local terms energy: -135.434111 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.698 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -396.144751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.144751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.198973 (E_RNA) where: Base-Base interactions energy: -292.580 where: short stacking energy: -114.247 Base-Backbone interact. energy: -0.381 local terms energy: -115.237729 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 12.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -564.706537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896479 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.018 local terms energy: -164.135320 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -47.395 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -554.004868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.004868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401597 (E_RNA) where: Base-Base interactions energy: -394.547 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.043 local terms energy: -159.811948 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -555.896341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098094 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.000 local terms energy: -151.804708 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -534.790227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.790227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328045 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.007 local terms energy: -149.797703 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -535.733766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.733766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227411 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.006 local terms energy: -161.185524 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -528.359907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755780 (E_RNA) where: Base-Base interactions energy: -377.441 where: short stacking energy: -147.830 Base-Backbone interact. energy: 0.473 local terms energy: -151.951483 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -492.349900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.349900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.489240 (E_RNA) where: Base-Base interactions energy: -355.866 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.393 local terms energy: -136.698317 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -497.149233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.149233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.496224 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.283 local terms energy: -135.470959 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -505.919453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.919453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.239665 (E_RNA) where: Base-Base interactions energy: -371.047 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.005 local terms energy: -135.187815 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -397.929325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.929325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908963 (E_RNA) where: Base-Base interactions energy: -279.664 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.500 local terms energy: -122.745587 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 4.980 (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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -559.439406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572378 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.704 local terms energy: -163.151986 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -558.746660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837287 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.002 local terms energy: -160.211156 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -544.421769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849652 (E_RNA) where: Base-Base interactions energy: -391.911 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.191 local terms energy: -152.747530 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -533.718842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.718842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140179 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.042 local terms energy: -145.018941 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -549.431276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.431276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529580 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.377 local terms energy: -158.933470 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -526.589010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.589010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.673523 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.005 local terms energy: -154.687495 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -44.670 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -516.757265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.757265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.350689 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.153 local terms energy: -138.292569 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -488.250681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.250681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.391684 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.047 local terms energy: -126.722354 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -39.263 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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -499.267241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.267241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.799660 (E_RNA) where: Base-Base interactions energy: -361.997 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.257 local terms energy: -137.546286 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -42.120 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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -351.956344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.956344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.209110 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -91.822 Base-Backbone interact. energy: 1.128 local terms energy: -95.008200 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -561.514748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927405 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.593 local terms energy: -155.479232 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -559.636729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.859975 (E_RNA) where: Base-Base interactions energy: -394.506 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.001 local terms energy: -165.353257 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -51.983 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -539.785929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.785929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.043807 (E_RNA) where: Base-Base interactions energy: -387.779 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.128 local terms energy: -152.451527 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -558.530457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.530457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670146 (E_RNA) where: Base-Base interactions energy: -391.474 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.001 local terms energy: -167.194781 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -542.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.319698 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.001 local terms energy: -156.344869 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -549.127392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.127392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261522 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.245 local terms energy: -156.274672 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.201 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -509.554747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.951232 (E_RNA) where: Base-Base interactions energy: -367.401 where: short stacking energy: -139.630 Base-Backbone interact. energy: -0.092 local terms energy: -142.458921 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -501.316437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.316437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.428644 (E_RNA) where: Base-Base interactions energy: -360.537 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.210 local terms energy: -140.680919 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -44.307 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -496.368476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.816641 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.095 local terms energy: -138.064001 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -42.412 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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -322.392641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.392641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586895 (E_RNA) where: Base-Base interactions energy: -234.171 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.750 local terms energy: -100.272805 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -560.290528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455694 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.001 local terms energy: -161.491611 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.520 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -571.570462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823794 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.001 local terms energy: -169.135470 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -547.805426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.805426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.954049 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.157 local terms energy: -152.609191 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -537.317178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.317178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576051 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.108 local terms energy: -155.142837 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -527.307768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.307768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753780 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.084 local terms energy: -148.755850 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -47.913 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -529.305868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.305868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.111459 (E_RNA) where: Base-Base interactions energy: -383.922 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.301 local terms energy: -145.888380 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -531.615929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.615929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.810873 (E_RNA) where: Base-Base interactions energy: -378.027 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.380 local terms energy: -153.403559 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -46.567 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: 173 Temperature: 1.250000 Total energy: -504.509703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.509703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.885729 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.595 local terms energy: -133.442051 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -478.663501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.663501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.513354 (E_RNA) where: Base-Base interactions energy: -348.398 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.198 local terms energy: -130.917838 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -372.456967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.456967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.638118 (E_RNA) where: Base-Base interactions energy: -268.252 where: short stacking energy: -96.707 Base-Backbone interact. energy: 3.050 local terms energy: -114.436029 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -557.491010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.880895 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.038 local terms energy: -160.107551 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -47.072 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -560.100373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153359 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.628 local terms energy: -151.712545 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -555.045884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219654 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.123 local terms energy: -160.526755 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -538.576350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.576350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.769443 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.011 local terms energy: -148.517361 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.778 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -525.073403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.073403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.401177 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -152.806 Base-Backbone interact. energy: -0.315 local terms energy: -138.757088 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -526.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.978742 (E_RNA) where: Base-Base interactions energy: -386.168 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.002 local terms energy: -140.809044 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -514.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.694097 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.015 local terms energy: -146.430769 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -526.066069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.245578 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.042 local terms energy: -145.944518 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -486.788528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.197598 (E_RNA) where: Base-Base interactions energy: -347.695 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.076 local terms energy: -139.426390 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -380.656461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.656461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.801790 (E_RNA) where: Base-Base interactions energy: -277.726 where: short stacking energy: -92.863 Base-Backbone interact. energy: 2.962 local terms energy: -109.038440 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -557.773239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893382 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.005 local terms energy: -160.267420 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -557.496853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988753 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.001 local terms energy: -168.636530 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -549.073416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.073416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458254 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.002 local terms energy: -153.466009 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -539.760446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.760446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.035201 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.575 local terms energy: -155.052566 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -547.194110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.194110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.305267 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.126 local terms energy: -158.811796 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -47.865 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: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -530.350023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.350023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.621894 (E_RNA) where: Base-Base interactions energy: -373.422 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.156 local terms energy: -157.043495 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -512.540861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.540861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.040762 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.307 local terms energy: -139.978964 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -514.990449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.990449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.379063 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.056 local terms energy: -150.045368 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -491.050441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.050441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.472053 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.002 local terms energy: -149.741024 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -47.756 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -396.575961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.575961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.197578 (E_RNA) where: Base-Base interactions energy: -287.040 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.325 local terms energy: -111.832233 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -566.011592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089216 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.013 local terms energy: -168.723000 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -559.874931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980265 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.005 local terms energy: -156.435167 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.870 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: 176 Temperature: 1.000000 Total energy: -562.413452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517202 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.039 local terms energy: -167.542494 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.371 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -545.360561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708841 (E_RNA) where: Base-Base interactions energy: -389.138 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.059 local terms energy: -156.512010 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -532.747488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.747488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.119578 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.011 local terms energy: -153.299756 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -529.434801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.434801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062424 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.108 local terms energy: -148.490986 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.902 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -515.181845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.181845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.753100 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.030 local terms energy: -143.147890 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.571 (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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -503.921866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.921866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375432 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.646 local terms energy: -140.648036 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -493.524369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681656 (E_RNA) where: Base-Base interactions energy: -364.198 where: short stacking energy: -134.614 Base-Backbone interact. energy: -0.007 local terms energy: -129.476995 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -409.731499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.731499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.448520 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.751 local terms energy: -113.282386 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -32.138 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -567.786799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023271 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.001 local terms energy: -164.057384 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -563.428214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701199 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.211 local terms energy: -167.923153 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -545.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610043 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.000 local terms energy: -159.816550 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -545.232541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.372085 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -151.823 Base-Backbone interact. energy: 0.516 local terms energy: -156.008559 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -534.499634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.499634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388826 (E_RNA) where: Base-Base interactions energy: -381.514 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.281 local terms energy: -154.722518 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -523.757283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.757283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.529661 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.001 local terms energy: -157.221853 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -504.145587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.145587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.578790 (E_RNA) where: Base-Base interactions energy: -359.918 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.002 local terms energy: -144.658777 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -510.561222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.561222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.912774 (E_RNA) where: Base-Base interactions energy: -366.584 where: short stacking energy: -139.332 Base-Backbone interact. energy: -0.412 local terms energy: -143.915875 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -46.590 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -474.718992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.718992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.308393 (E_RNA) where: Base-Base interactions energy: -342.688 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.344 local terms energy: -133.276987 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -404.006870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.006870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.990590 (E_RNA) where: Base-Base interactions energy: -275.744 where: short stacking energy: -104.311 Base-Backbone interact. energy: 0.275 local terms energy: -133.521360 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -565.359177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.943999 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.720621 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -555.228222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.551171 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.132 local terms energy: -169.152957 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.625 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -544.701166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.701166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970574 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.003 local terms energy: -153.048700 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.703 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -546.824215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939282 (E_RNA) where: Base-Base interactions energy: -389.014 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.014 local terms energy: -157.911128 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -536.551927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772438 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.043 local terms energy: -151.273689 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.839 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: 178 Temperature: 1.150000 Total energy: -534.967359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.245176 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.006 local terms energy: -155.988737 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.278 (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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -521.332724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.332724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214074 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.003 local terms energy: -142.563731 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -514.481729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.636358 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.016 local terms energy: -130.784392 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -500.149513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.149513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471616 (E_RNA) where: Base-Base interactions energy: -353.871 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.008 local terms energy: -146.593149 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -43.241 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -413.572420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.572420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.628554 (E_RNA) where: Base-Base interactions energy: -303.073 where: short stacking energy: -102.780 Base-Backbone interact. energy: 2.536 local terms energy: -118.091581 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -568.777284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911295 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.007 local terms energy: -173.363761 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -566.325113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.544883 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.240 local terms energy: -162.309978 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -545.871558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.871558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018544 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.052 local terms energy: -157.851978 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -545.725988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.725988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080619 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.001 local terms energy: -160.848419 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -45.889 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -534.255418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.255418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.585408 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -146.080 Base-Backbone interact. energy: -0.007 local terms energy: -156.181767 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.144 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -518.488397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.488397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.803021 (E_RNA) where: Base-Base interactions energy: -387.293 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.023 local terms energy: -131.486859 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -515.069954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.069954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.062728 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -147.679 Base-Backbone interact. energy: 0.795 local terms energy: -140.686236 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -44.935 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -505.308254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.308254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384085 (E_RNA) where: Base-Base interactions energy: -366.593 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.008 local terms energy: -138.783041 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -497.391229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.391229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730670 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.512 local terms energy: -132.312448 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -418.508529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.508529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.569883 (E_RNA) where: Base-Base interactions energy: -298.166 where: short stacking energy: -115.604 Base-Backbone interact. energy: 0.686 local terms energy: -126.090300 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -567.014258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.203380 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.293 local terms energy: -171.590750 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -48.266 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -560.251245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426995 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.006 local terms energy: -157.822465 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -49.106 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -551.021842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357994 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.591 local terms energy: -159.760844 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -540.848197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.848197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132248 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.036 local terms energy: -154.859595 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -539.237773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.237773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.407863 (E_RNA) where: Base-Base interactions energy: -382.694 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.001 local terms energy: -156.713145 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.462 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -519.864180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.864180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965297 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.630 local terms energy: -150.742453 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -513.493147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.850024 (E_RNA) where: Base-Base interactions energy: -370.269 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.001 local terms energy: -144.566279 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -518.842084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.117285 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.173 local terms energy: -139.207637 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -488.191253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.191253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.549223 (E_RNA) where: Base-Base interactions energy: -348.693 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.297 local terms energy: -139.559235 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -416.312787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.312787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.638180 (E_RNA) where: Base-Base interactions energy: -295.760 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.625 local terms energy: -123.253436 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 3.325 (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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -565.211446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.500493 (E_RNA) where: Base-Base interactions energy: -407.928 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.316 local terms energy: -157.255876 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -557.072454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.498711 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.086 local terms energy: -161.081225 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.005 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -548.830569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.830569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008335 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.001 local terms energy: -154.772320 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -543.377476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.377476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.544667 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.028 local terms energy: -159.375872 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -536.917864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403176 (E_RNA) where: Base-Base interactions energy: -374.440 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.034 local terms energy: -162.929379 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -50.481 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -528.230101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.230101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.742551 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.005 local terms energy: -156.799669 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -513.918551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366010 (E_RNA) where: Base-Base interactions energy: -363.618 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.020 local terms energy: -150.728187 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.523 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -503.044636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.044636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335004 (E_RNA) where: Base-Base interactions energy: -356.312 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.377 local terms energy: -146.646241 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -42.920 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -505.271029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.271029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707103 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.003 local terms energy: -144.340383 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -413.629297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.629297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.879062 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -110.376 Base-Backbone interact. energy: 1.552 local terms energy: -120.900984 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -555.693444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.770831 (E_RNA) where: Base-Base interactions energy: -387.916 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.008 local terms energy: -167.846915 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -47.766 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -563.304531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658319 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.001 local terms energy: -165.590882 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -548.731156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.731156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.894456 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.069 local terms energy: -168.563288 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -542.567045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.567045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845213 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.018 local terms energy: -155.539018 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -47.883 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: 182 Temperature: 1.100000 Total energy: -540.571941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.571941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.045714 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.002 local terms energy: -147.528675 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -521.055301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.055301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.447105 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.007 local terms energy: -149.214962 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -499.108205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.108205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.696695 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.679 local terms energy: -137.016761 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.588 (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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -496.060771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.314559 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.009 local terms energy: -140.761330 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -509.314196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.314196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.288841 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.001 local terms energy: -150.685543 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -45.262 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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -420.285519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.285519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.705688 (E_RNA) where: Base-Base interactions energy: -308.196 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.186 local terms energy: -114.323776 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -559.797911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064923 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.044 local terms energy: -154.844030 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -554.323011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.323011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564453 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.123 local terms energy: -155.635665 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -548.365795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568027 (E_RNA) where: Base-Base interactions energy: -387.240 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.001 local terms energy: -163.400027 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -549.321729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.321729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607502 (E_RNA) where: Base-Base interactions energy: -394.225 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.008 local terms energy: -155.374170 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.197 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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -530.374937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.374937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.790118 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.001 local terms energy: -143.416320 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.131 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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -515.245274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.245274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.393391 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.145 local terms energy: -150.178716 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -40.570 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: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -516.182281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.182281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652708 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.122 local terms energy: -140.566120 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -497.042165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.042165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.351765 (E_RNA) where: Base-Base interactions energy: -357.256 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.256 local terms energy: -139.839091 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -501.391246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.391246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.639089 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.002 local terms energy: -131.655500 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -448.766225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.766225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.130838 (E_RNA) where: Base-Base interactions energy: -337.007 where: short stacking energy: -132.978 Base-Backbone interact. energy: 1.561 local terms energy: -116.684809 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -567.114868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271367 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.043 local terms energy: -164.287603 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.515 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -559.192641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.192641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.501488 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.002 local terms energy: -152.785242 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -550.075668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.075668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413725 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.012 local terms energy: -155.192022 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -551.142754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433420 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.162 local terms energy: -162.137417 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -523.857635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.857635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.698641 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.017 local terms energy: -151.085334 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -517.998190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.998190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.345119 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.004 local terms energy: -137.745777 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -506.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232906 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.025 local terms energy: -142.261047 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -496.879382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.422188 (E_RNA) where: Base-Base interactions energy: -353.241 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.474 local terms energy: -144.335725 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -487.973897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.973897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.585787 (E_RNA) where: Base-Base interactions energy: -361.896 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.025 local terms energy: -126.665009 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -418.607856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.607856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.663183 (E_RNA) where: Base-Base interactions energy: -299.646 where: short stacking energy: -106.780 Base-Backbone interact. energy: -1.118 local terms energy: -121.899539 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -561.358443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686489 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.491 local terms energy: -162.508770 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.082 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: 185 Temperature: 0.950000 Total energy: -566.067183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.067183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395414 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.000 local terms energy: -169.563011 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -551.827092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196296 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.001 local terms energy: -166.838123 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.060 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: 185 Temperature: 1.050000 Total energy: -548.573175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.874345 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.001 local terms energy: -159.892416 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -523.361083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.024638 (E_RNA) where: Base-Base interactions energy: -380.940 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.046 local terms energy: -143.039215 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -515.926647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.926647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.138690 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.016 local terms energy: -143.469731 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -506.068372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.068372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243872 (E_RNA) where: Base-Base interactions energy: -364.984 where: short stacking energy: -137.385 Base-Backbone interact. energy: 0.332 local terms energy: -141.686434 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -507.341157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.341157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.621784 (E_RNA) where: Base-Base interactions energy: -365.091 where: short stacking energy: -141.200 Base-Backbone interact. energy: -0.002 local terms energy: -142.812015 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -506.666605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.666605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.495682 (E_RNA) where: Base-Base interactions energy: -357.269 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.094 local terms energy: -150.231942 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -434.911059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.911059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.159499 (E_RNA) where: Base-Base interactions energy: -310.141 where: short stacking energy: -104.930 Base-Backbone interact. energy: -0.383 local terms energy: -125.635419 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -567.763694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.763694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857750 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.325 local terms energy: -168.289341 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -566.776143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918492 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.027 local terms energy: -164.490360 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.654 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -558.620341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807179 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.000 local terms energy: -163.045753 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -540.910897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.376344 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.130441 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.572 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -536.704837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453225 (E_RNA) where: Base-Base interactions energy: -385.547 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.013 local terms energy: -151.942790 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.748 (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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -523.395024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.395024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997034 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.001 local terms energy: -154.772137 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -46.150 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: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -520.325165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.325165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.811889 (E_RNA) where: Base-Base interactions energy: -371.496 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.001 local terms energy: -149.314987 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -507.302790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.302790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.817363 (E_RNA) where: Base-Base interactions energy: -357.096 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.206 local terms energy: -150.515067 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -44.819 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -455.165214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.165214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.754243 (E_RNA) where: Base-Base interactions energy: -337.577 where: short stacking energy: -125.641 Base-Backbone interact. energy: 4.790 local terms energy: -122.967851 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -476.303310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.303310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.614029 (E_RNA) where: Base-Base interactions energy: -348.720 where: short stacking energy: -131.849 Base-Backbone interact. energy: -0.112 local terms energy: -130.898477 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -566.921110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.055540 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.001 local terms energy: -166.569798 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -560.969943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.969943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.087288 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.011 local terms energy: -167.684864 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.710 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -540.251192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.251192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.665249 (E_RNA) where: Base-Base interactions energy: -382.782 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.111 local terms energy: -157.771765 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.236 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -545.233378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729760 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.142 local terms energy: -154.932898 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -545.803626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.803626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931700 (E_RNA) where: Base-Base interactions energy: -388.376 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.014 local terms energy: -157.542081 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.028 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -523.307667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.307667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.269578 (E_RNA) where: Base-Base interactions energy: -372.420 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.761 local terms energy: -151.088165 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -509.610745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.698975 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.499 local terms energy: -142.773189 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -505.247351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.811438 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.009 local terms energy: -144.492253 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -43.846 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: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -450.179124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.179124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.034819 (E_RNA) where: Base-Base interactions energy: -321.321 where: short stacking energy: -126.590 Base-Backbone interact. energy: 0.409 local terms energy: -133.123049 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 3.856 (S_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: 187 Temperature: 1.350000 Total energy: -459.301183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.301183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.007358 (E_RNA) where: Base-Base interactions energy: -338.360 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.009 local terms energy: -122.173860 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -567.240685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368847 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.004 local terms energy: -167.845920 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -557.820554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095078 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.003 local terms energy: -162.521873 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -561.517298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563667 (E_RNA) where: Base-Base interactions energy: -392.883 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.127 local terms energy: -168.553053 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -538.874916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114024 (E_RNA) where: Base-Base interactions energy: -387.179 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.001 local terms energy: -151.933871 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -45.933 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -539.443927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.443927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.626890 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.007 local terms energy: -148.954027 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -527.032137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553337 (E_RNA) where: Base-Base interactions energy: -383.363 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.281 local terms energy: -144.109479 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -510.702321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.001227 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.239 local terms energy: -139.199926 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -44.795 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -504.384745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.384745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.549026 (E_RNA) where: Base-Base interactions energy: -363.636 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.506 local terms energy: -140.407557 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -452.864659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.864659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.483081 (E_RNA) where: Base-Base interactions energy: -333.811 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.105 local terms energy: -120.567223 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -442.408996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.408996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.253413 (E_RNA) where: Base-Base interactions energy: -329.284 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.713 local terms energy: -117.041509 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -569.911881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059208 (E_RNA) where: Base-Base interactions energy: -412.582 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.001 local terms energy: -157.476487 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.430 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -550.040702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.218897 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.024 local terms energy: -166.474196 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -552.100820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352297 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.152 local terms energy: -163.665323 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -539.450344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.944360 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.008 local terms energy: -153.791306 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -543.706383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.706383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.983857 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -148.959 Base-Backbone interact. energy: -0.300 local terms energy: -153.866516 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -524.040117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.395458 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.292 local terms energy: -154.777093 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -519.930940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.930940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.498019 (E_RNA) where: Base-Base interactions energy: -375.598 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.240 local terms energy: -147.642858 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -496.338306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.338306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.232397 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -137.990 Base-Backbone interact. energy: -0.055 local terms energy: -130.806911 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -42.028 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -446.411972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.411972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.527804 (E_RNA) where: Base-Base interactions energy: -325.825 where: short stacking energy: -119.002 Base-Backbone interact. energy: 1.112 local terms energy: -123.815272 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -444.090756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.090756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.576305 (E_RNA) where: Base-Base interactions energy: -315.575 where: short stacking energy: -120.013 Base-Backbone interact. energy: 2.977 local terms energy: -135.114892 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -566.124241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346178 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.002 local terms energy: -165.568298 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.911 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -559.667963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.165844 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.005 local terms energy: -162.528048 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -546.028599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.028599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.140048 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.005 local terms energy: -153.715790 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -550.623862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.623862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912275 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.097 local terms energy: -164.356072 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -535.099885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.099885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.444579 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.002 local terms energy: -151.616598 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.107 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -528.405379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.405379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.540137 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.131 local terms energy: -140.780844 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -495.340415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.340415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.992773 (E_RNA) where: Base-Base interactions energy: -350.619 where: short stacking energy: -134.071 Base-Backbone interact. energy: -0.074 local terms energy: -145.299958 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -522.666195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.666195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.882203 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.001 local terms energy: -138.407315 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -47.656 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -481.518725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.518725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.087633 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.680 local terms energy: -137.987905 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -421.586612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.586612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.026105 (E_RNA) where: Base-Base interactions energy: -306.775 where: short stacking energy: -108.283 Base-Backbone interact. energy: 3.522 local terms energy: -119.772601 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -570.438048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.438048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965986 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.424 local terms energy: -171.290679 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -563.891132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944044 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.244 local terms energy: -160.089504 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -547.215178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614665 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.240 local terms energy: -157.852977 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -534.929130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.142291 (E_RNA) where: Base-Base interactions energy: -382.747 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.000 local terms energy: -152.395400 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -534.443863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.443863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552361 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.005 local terms energy: -147.352729 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -45.527 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -532.343747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.343747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577211 (E_RNA) where: Base-Base interactions energy: -383.192 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.004 local terms energy: -149.381815 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -500.542802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.542802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163688 (E_RNA) where: Base-Base interactions energy: -365.382 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.107 local terms energy: -135.674727 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -500.778038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.778038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.033905 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.070 local terms energy: -146.010807 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -498.931918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.931918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.753914 (E_RNA) where: Base-Base interactions energy: -352.669 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.017 local terms energy: -148.328913 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -415.053324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.053324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.586460 (E_RNA) where: Base-Base interactions energy: -304.276 where: short stacking energy: -107.020 Base-Backbone interact. energy: 0.673 local terms energy: -112.983623 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 1.533 (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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -555.016983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192348 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.193 local terms energy: -161.566990 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -559.750154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.750154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258019 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.002 local terms energy: -169.985546 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -547.575963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.575963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.670171 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.620 local terms energy: -160.120158 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -539.860269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.860269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127396 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.005 local terms energy: -153.329523 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -527.319269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007541 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.127 local terms energy: -147.002154 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -525.190399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.190399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.473398 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.005 local terms energy: -152.416612 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -46.823 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -511.267892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.857916 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.001 local terms energy: -148.447257 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -503.713310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960482 (E_RNA) where: Base-Base interactions energy: -364.857 where: short stacking energy: -136.216 Base-Backbone interact. energy: 1.090 local terms energy: -140.194134 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -506.043408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.043408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.586285 (E_RNA) where: Base-Base interactions energy: -365.919 where: short stacking energy: -140.129 Base-Backbone interact. energy: -0.001 local terms energy: -140.666682 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -44.821 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -433.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.627915 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -109.113 Base-Backbone interact. energy: -1.146 local terms energy: -131.071207 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 3.773 (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: 193 Temperature: 0.900000 Total energy: -554.174154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.309973 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.018 local terms energy: -160.410940 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -558.097976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.097976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490542 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.001 local terms energy: -157.268905 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -549.955165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.955165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.291177 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.004 local terms energy: -151.314826 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -539.905163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.905163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443301 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.003 local terms energy: -153.587353 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -528.141453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.141453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.725764 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.001 local terms energy: -147.621948 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -534.250313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.532644 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.001 local terms energy: -144.887879 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -509.576148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.576148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.152672 (E_RNA) where: Base-Base interactions energy: -368.998 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.045 local terms energy: -141.109425 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -523.665106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.665106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.339663 (E_RNA) where: Base-Base interactions energy: -374.058 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.116 local terms energy: -150.165439 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -490.614093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.614093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243831 (E_RNA) where: Base-Base interactions energy: -351.053 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.057 local terms energy: -140.134067 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -43.526 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -432.541204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.541204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.432501 (E_RNA) where: Base-Base interactions energy: -304.323 where: short stacking energy: -108.140 Base-Backbone interact. energy: 0.035 local terms energy: -131.143868 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -559.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241173 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.005 local terms energy: -162.311372 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.918 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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -552.547518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.547518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709561 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.002 local terms energy: -154.589752 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -551.099723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.099723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523162 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.031 local terms energy: -154.911544 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -535.590385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.590385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.836195 (E_RNA) where: Base-Base interactions energy: -390.713 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.008 local terms energy: -145.114475 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -540.840724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.840724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411895 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.003 local terms energy: -151.541182 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -520.863392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.272434 (E_RNA) where: Base-Base interactions energy: -366.855 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.008 local terms energy: -154.409301 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -518.666782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.666782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.260610 (E_RNA) where: Base-Base interactions energy: -370.784 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.223 local terms energy: -148.577344 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.594 (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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -504.864256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.864256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518422 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.418 local terms energy: -151.851019 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -484.790562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.790562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.293969 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.006 local terms energy: -128.903197 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -442.717588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.717588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.427457 (E_RNA) where: Base-Base interactions energy: -316.655 where: short stacking energy: -111.953 Base-Backbone interact. energy: 2.273 local terms energy: -129.045052 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -549.443508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465216 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.005 local terms energy: -163.297247 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.088 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -561.935582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.935582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.131943 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.045 local terms energy: -161.520958 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -52.537 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: 195 Temperature: 1.000000 Total energy: -555.513648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.513648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606902 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.001 local terms energy: -158.684341 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -538.527543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035288 (E_RNA) where: Base-Base interactions energy: -395.640 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.067 local terms energy: -143.328106 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -539.806758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.806758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.268826 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.002 local terms energy: -157.605150 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -544.891598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.891598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114057 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.002 local terms energy: -146.379051 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.900 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -518.440751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.440751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.903552 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -142.127 Base-Backbone interact. energy: -0.042 local terms energy: -143.733326 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -508.929501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.929501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440185 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.589 local terms energy: -141.208659 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -507.773330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.773330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.839263 (E_RNA) where: Base-Base interactions energy: -368.243 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.168 local terms energy: -140.428130 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 1.066 (S_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: 195 Temperature: 1.350000 Total energy: -415.043474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.283731 (E_RNA) where: Base-Base interactions energy: -292.083 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.400 local terms energy: -125.800633 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -572.670225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067922 (E_RNA) where: Base-Base interactions energy: -405.971 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.002 local terms energy: -167.111828 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -551.750907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.750907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872051 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.001 local terms energy: -162.947424 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -46.847 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -557.810532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.810532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091765 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.005 local terms energy: -158.811166 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -540.816501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337614 (E_RNA) where: Base-Base interactions energy: -388.063 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.376 local terms energy: -154.400657 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -522.630219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.630219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163547 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -151.713 Base-Backbone interact. energy: 2.244 local terms energy: -145.176132 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -525.703898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.703898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260583 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.010 local terms energy: -147.979901 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.094 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -510.987834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.987834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.468149 (E_RNA) where: Base-Base interactions energy: -369.699 where: short stacking energy: -141.070 Base-Backbone interact. energy: -0.589 local terms energy: -141.180882 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -509.290208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.672312 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.007 local terms energy: -146.455089 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -500.930615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.930615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.220151 (E_RNA) where: Base-Base interactions energy: -365.384 where: short stacking energy: -133.645 Base-Backbone interact. energy: -0.018 local terms energy: -135.818911 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -39.644 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -432.247680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.247680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.468487 (E_RNA) where: Base-Base interactions energy: -325.238 where: short stacking energy: -121.740 Base-Backbone interact. energy: -1.018 local terms energy: -108.212961 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -559.765451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.765451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011195 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.007 local terms energy: -161.886058 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -561.330978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.330978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491810 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.002 local terms energy: -148.405371 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -550.888963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.888963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.189697 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.010 local terms energy: -153.836967 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -49.241 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -531.786329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.988251 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.064 local terms energy: -153.870113 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -536.446640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.446640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.533073 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.743 local terms energy: -153.419164 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -527.574493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806943 (E_RNA) where: Base-Base interactions energy: -370.565 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.047 local terms energy: -157.579867 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -524.478823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.478823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881662 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.000 local terms energy: -142.661209 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -505.433747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.433747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.774773 (E_RNA) where: Base-Base interactions energy: -371.094 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.008 local terms energy: -134.673304 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -500.062781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.062781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.591488 (E_RNA) where: Base-Base interactions energy: -358.967 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.087 local terms energy: -142.918835 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -425.036316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.036316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.322533 (E_RNA) where: Base-Base interactions energy: -329.365 where: short stacking energy: -119.826 Base-Backbone interact. energy: 6.760 local terms energy: -104.717552 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -559.487496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.487496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.546315 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.002 local terms energy: -158.736357 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.212 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -559.696781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748340 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.158 local terms energy: -154.465268 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -534.525296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.525296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.890062 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.013 local terms energy: -153.733253 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -45.124 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: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -537.795075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303954 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.031 local terms energy: -153.493762 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -523.400303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.400303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.483948 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.043 local terms energy: -147.186643 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -525.200140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.423042 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.275 local terms energy: -145.295952 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -503.335990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.335990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.915598 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.102 local terms energy: -148.282939 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -42.158 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -505.570314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.570314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.011033 (E_RNA) where: Base-Base interactions energy: -365.454 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.025 local terms energy: -140.531592 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.765 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -504.033298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.033298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.426012 (E_RNA) where: Base-Base interactions energy: -364.947 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.157 local terms energy: -139.321839 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -432.227873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.227873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.751389 (E_RNA) where: Base-Base interactions energy: -334.084 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.118 local terms energy: -98.548574 where: bonds (distance) C4'-P energy: -9.090 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -571.698045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.755102 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.191 local terms energy: -170.356408 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -554.547144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767418 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.006 local terms energy: -169.790767 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -551.309747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.309747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.909927 (E_RNA) where: Base-Base interactions energy: -391.373 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.226 local terms energy: -160.515569 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -539.558928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.734920 (E_RNA) where: Base-Base interactions energy: -392.781 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.591 local terms energy: -146.362808 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.221 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: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -529.987337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.987337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.748116 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.005 local terms energy: -153.237800 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -519.454458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.454458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.295772 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.058 local terms energy: -135.494561 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -504.977206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910895 (E_RNA) where: Base-Base interactions energy: -362.327 where: short stacking energy: -136.400 Base-Backbone interact. energy: 4.108 local terms energy: -147.692305 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -497.359476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.359476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.667178 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.007 local terms energy: -137.876427 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -497.600846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184476 (E_RNA) where: Base-Base interactions energy: -364.835 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.023 local terms energy: -134.278626 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -431.561571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.561571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.076711 (E_RNA) where: Base-Base interactions energy: -313.257 where: short stacking energy: -117.125 Base-Backbone interact. energy: 3.973 local terms energy: -126.792894 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -555.978539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075215 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.001 local terms energy: -154.626262 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.162 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -558.937021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.937021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222148 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.043 local terms energy: -163.355611 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.296 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -545.319106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441009 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.002 local terms energy: -158.190718 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -547.242263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.242263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.467413 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.003 local terms energy: -158.576993 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -47.485 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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -544.764964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.764964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.890635 (E_RNA) where: Base-Base interactions energy: -390.138 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.577 local terms energy: -154.175861 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -525.628647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.628647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723999 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.164 local terms energy: -145.157779 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.512 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -515.218165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.218165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.413813 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.015 local terms energy: -142.249229 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -509.059580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.059580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.240335 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.026 local terms energy: -142.816061 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -425.930153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.930153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.880840 (E_RNA) where: Base-Base interactions energy: -317.650 where: short stacking energy: -124.361 Base-Backbone interact. energy: -0.723 local terms energy: -112.507237 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -477.998433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.998433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.211180 (E_RNA) where: Base-Base interactions energy: -345.813 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.007 local terms energy: -133.391799 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -556.038882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460492 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.010 local terms energy: -166.001250 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -570.145518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.145518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294341 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -153.954 Base-Backbone interact. energy: 0.523 local terms energy: -168.416212 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -547.567152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.567152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700046 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.001 local terms energy: -161.232579 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -547.835949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.105723 (E_RNA) where: Base-Base interactions energy: -389.478 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.069 local terms energy: -158.558183 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -525.322438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.322438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.625139 (E_RNA) where: Base-Base interactions energy: -372.157 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.486 local terms energy: -152.981705 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.667 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -525.631503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.045250 (E_RNA) where: Base-Base interactions energy: -374.626 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.009 local terms energy: -151.410139 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -518.015124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.015124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367756 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.006 local terms energy: -146.785263 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -511.226986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.226986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.204268 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.085 local terms energy: -145.001177 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -465.433102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818872 (E_RNA) where: Base-Base interactions energy: -326.179 where: short stacking energy: -118.686 Base-Backbone interact. energy: 1.773 local terms energy: -142.412907 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -475.076951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.076951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.213894 (E_RNA) where: Base-Base interactions energy: -349.455 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.185 local terms energy: -125.573447 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -41.687 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -570.140859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.140859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285967 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.032 local terms energy: -165.109005 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -52.646 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -555.346531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.346531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.629182 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.000 local terms energy: -159.373060 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -552.069245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497623 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.001 local terms energy: -163.098012 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -531.969230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.410587 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.006 local terms energy: -154.509835 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -536.628765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.628765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.914529 (E_RNA) where: Base-Base interactions energy: -386.971 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.040 local terms energy: -149.924374 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -513.662398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.877596 (E_RNA) where: Base-Base interactions energy: -362.818 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.007 local terms energy: -151.052527 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.907 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -516.242198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.242198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797711 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.044 local terms energy: -141.692838 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -513.669843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.841052 (E_RNA) where: Base-Base interactions energy: -360.650 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.007 local terms energy: -153.183216 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -479.052800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.052800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.734672 (E_RNA) where: Base-Base interactions energy: -349.433 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.158 local terms energy: -131.659814 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -445.541084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.541084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.602303 (E_RNA) where: Base-Base interactions energy: -322.200 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.526 local terms energy: -127.876400 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -567.748213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.748213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880110 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -167.335 Base-Backbone interact. energy: 0.036 local terms energy: -162.091553 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -548.895851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203170 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.032 local terms energy: -154.576128 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -544.359637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.359637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.847834 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.281 local terms energy: -159.088649 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -540.283110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.283110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885182 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.029 local terms energy: -156.313965 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -525.153519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.153519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444919 (E_RNA) where: Base-Base interactions energy: -380.093 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.001 local terms energy: -150.098953 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -534.241994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.460782 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.159 local terms energy: -143.321507 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -45.424 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -502.675757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723171 (E_RNA) where: Base-Base interactions energy: -373.827 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.033 local terms energy: -128.961955 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -490.620032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.620032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.967160 (E_RNA) where: Base-Base interactions energy: -357.755 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.731 local terms energy: -132.480399 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -508.757186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.136558 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.122 local terms energy: -136.006366 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -434.918439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.918439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.251826 (E_RNA) where: Base-Base interactions energy: -313.690 where: short stacking energy: -125.643 Base-Backbone interact. energy: 2.174 local terms energy: -124.736106 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -553.356615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.532169 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -144.590 Base-Backbone interact. energy: 0.257 local terms energy: -164.256454 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -559.298562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.706004 (E_RNA) where: Base-Base interactions energy: -401.041 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.004 local terms energy: -158.661227 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -550.260268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.260268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.488086 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.009 local terms energy: -160.845762 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -538.995499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.995499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.185422 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.010 local terms energy: -144.703855 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -540.635536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839464 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.008 local terms energy: -151.247688 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -516.702813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.418147 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.006 local terms energy: -143.764591 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -518.223602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.668593 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.002 local terms energy: -149.321314 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -498.596550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.596550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225410 (E_RNA) where: Base-Base interactions energy: -354.285 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.170 local terms energy: -144.770505 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -498.130589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.655876 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.109 local terms energy: -127.711134 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -416.202057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.202057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.609692 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.602 local terms energy: -107.343245 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -557.042086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305560 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -156.941 Base-Backbone interact. energy: 1.248 local terms energy: -164.594507 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -570.563304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620228 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.786 local terms energy: -163.914206 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -547.504827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.687525 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.005 local terms energy: -152.866475 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.489 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: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -547.050476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074588 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.004 local terms energy: -148.732038 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -534.249087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.249087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.386683 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.025 local terms energy: -151.490048 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -510.615168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.615168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.096597 (E_RNA) where: Base-Base interactions energy: -360.395 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.774 local terms energy: -149.927555 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -518.417885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.417885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.609085 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -143.487 Base-Backbone interact. energy: 1.890 local terms energy: -146.972234 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -46.163 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: 205 Temperature: 1.250000 Total energy: -506.653046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.653046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.977572 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.792 local terms energy: -139.571645 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -44.503 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: 205 Temperature: 1.300000 Total energy: -495.074135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.074135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.594366 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -137.054 Base-Backbone interact. energy: 0.321 local terms energy: -140.293164 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -43.982 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -404.974394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.974394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.440341 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -109.599 Base-Backbone interact. energy: -1.028 local terms energy: -111.759800 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -559.873016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.873016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169068 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.003 local terms energy: -161.826114 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -560.529442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.725881 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.238 local terms energy: -161.261764 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.252 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -544.269883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.799428 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.620 local terms energy: -154.556700 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.307 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: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -539.778275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.778275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.225729 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.012 local terms energy: -150.168231 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -530.033373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.033373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.144724 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.174 local terms energy: -148.600915 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -46.734 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -526.243503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.503179 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -143.181 Base-Backbone interact. energy: -0.008 local terms energy: -149.180101 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.441 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: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -522.585479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.865234 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.401 local terms energy: -144.334378 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -45.682 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: 206 Temperature: 1.250000 Total energy: -512.646359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.646359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043750 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.025 local terms energy: -136.552765 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -48.689 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: 206 Temperature: 1.300000 Total energy: -495.777691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.777691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047121 (E_RNA) where: Base-Base interactions energy: -355.576 where: short stacking energy: -141.426 Base-Backbone interact. energy: -0.009 local terms energy: -140.462521 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -46.935 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -391.131663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.131663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.340524 (E_RNA) where: Base-Base interactions energy: -268.788 where: short stacking energy: -107.217 Base-Backbone interact. energy: -0.008 local terms energy: -127.544460 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -555.688685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.688685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740250 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.010 local terms energy: -156.650933 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -555.358801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693419 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -157.660 Base-Backbone interact. energy: 0.248 local terms energy: -154.804836 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -541.390158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.390158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593640 (E_RNA) where: Base-Base interactions energy: -390.440 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.032 local terms energy: -151.121557 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -536.392905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.392905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450063 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.256 local terms energy: -153.930871 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -45.652 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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -531.650250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.650250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.983080 (E_RNA) where: Base-Base interactions energy: -379.693 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.007 local terms energy: -152.283771 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -532.863283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.863283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120241 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.004 local terms energy: -151.559038 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -493.217888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.217888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.597168 (E_RNA) where: Base-Base interactions energy: -350.915 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.002 local terms energy: -142.679560 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -45.208 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: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -512.195133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.195133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.673529 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -143.409 Base-Backbone interact. energy: 1.405 local terms energy: -140.552886 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -46.762 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -493.125784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.125784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.386437 (E_RNA) where: Base-Base interactions energy: -354.534 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.060 local terms energy: -139.792295 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -42.317 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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -384.843778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.843778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.114898 (E_RNA) where: Base-Base interactions energy: -293.491 where: short stacking energy: -114.226 Base-Backbone interact. energy: 0.934 local terms energy: -97.558445 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 5.271 (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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -562.828118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957378 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.001 local terms energy: -161.583188 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -552.654160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.828072 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.001 local terms energy: -151.236132 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -551.204175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.204175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367567 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.024 local terms energy: -154.445075 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -530.941718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.941718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.245973 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.054 local terms energy: -147.557321 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -537.262896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.262896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.467687 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.032 local terms energy: -151.228300 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -46.809 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: 208 Temperature: 1.150000 Total energy: -536.748763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.748763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.886447 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.003 local terms energy: -154.846295 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -507.635387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.635387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.450237 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.281 local terms energy: -145.007578 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -518.640002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.640002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460198 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.248 local terms energy: -152.542522 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -518.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.096408 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -141.924 Base-Backbone interact. energy: -0.058 local terms energy: -143.069688 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -384.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.560588 (E_RNA) where: Base-Base interactions energy: -273.586 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.259 local terms energy: -118.716294 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -564.920867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279949 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.003 local terms energy: -162.422892 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -559.012558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361055 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.001 local terms energy: -161.985401 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -552.403531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.866750 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.001 local terms energy: -161.933552 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -47.285 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -544.277820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.424804 (E_RNA) where: Base-Base interactions energy: -393.589 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.163 local terms energy: -150.672129 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.067 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -519.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.121443 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -146.801 Base-Backbone interact. energy: 0.838 local terms energy: -148.801736 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -530.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111138 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.009 local terms energy: -145.132580 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -515.895568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.895568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.244934 (E_RNA) where: Base-Base interactions energy: -366.740 where: short stacking energy: -138.128 Base-Backbone interact. energy: 0.270 local terms energy: -149.774542 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -514.096186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.096186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382976 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.055 local terms energy: -140.604439 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -47.637 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -515.552108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.552108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.945472 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -146.757 Base-Backbone interact. energy: 0.523 local terms energy: -140.941564 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -361.084174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.084174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.848501 (E_RNA) where: Base-Base interactions energy: -275.611 where: short stacking energy: -109.135 Base-Backbone interact. energy: 0.671 local terms energy: -104.908378 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 18.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -551.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.823760 (E_RNA) where: Base-Base interactions energy: -396.905 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.157 local terms energy: -154.762220 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -561.975760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.975760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032411 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.001 local terms energy: -165.264925 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -547.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.312081 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.333 local terms energy: -157.803637 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -46.841 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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -538.790450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.790450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.956605 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.001 local terms energy: -148.594819 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.287 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -532.326812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.564908 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.618 local terms energy: -151.347601 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -46.000 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: 210 Temperature: 1.150000 Total energy: -515.725789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.725789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.138497 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.124 local terms energy: -143.832237 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -512.587864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.587864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.793411 (E_RNA) where: Base-Base interactions energy: -380.479 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.225 local terms energy: -132.089217 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.680 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: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -513.889076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.889076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.185314 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -137.229 Base-Backbone interact. energy: -0.088 local terms energy: -152.255876 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -499.223911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.223911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.396933 (E_RNA) where: Base-Base interactions energy: -357.716 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.577 local terms energy: -142.169691 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -393.100523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.100523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.145795 (E_RNA) where: Base-Base interactions energy: -298.249 where: short stacking energy: -110.692 Base-Backbone interact. energy: 0.149 local terms energy: -108.046137 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 13.045 (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: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -561.840981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.259339 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.216 local terms energy: -169.036828 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -562.621102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829951 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.017 local terms energy: -161.496437 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.680 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -535.924946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.924946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209948 (E_RNA) where: Base-Base interactions energy: -385.796 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.055 local terms energy: -150.359553 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -47.672 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -542.390729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587020 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -143.573 Base-Backbone interact. energy: -0.238 local terms energy: -154.468657 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -44.480 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -538.017538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.017538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.136940 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.002 local terms energy: -156.486018 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -518.171387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.423982 (E_RNA) where: Base-Base interactions energy: -374.229 where: short stacking energy: -141.202 Base-Backbone interact. energy: -0.001 local terms energy: -144.623601 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -526.970469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.244584 (E_RNA) where: Base-Base interactions energy: -377.424 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.375 local terms energy: -149.584165 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -511.082620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.082620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.480724 (E_RNA) where: Base-Base interactions energy: -370.670 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.001 local terms energy: -140.809925 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -505.660530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.660530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.469082 (E_RNA) where: Base-Base interactions energy: -363.338 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.013 local terms energy: -143.118430 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.934 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -397.274630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.274630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.642098 (E_RNA) where: Base-Base interactions energy: -297.466 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.707 local terms energy: -110.517043 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -555.380097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.643695 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.242 local terms energy: -163.863540 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -46.927 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -543.729502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.729502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022449 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.003 local terms energy: -144.369008 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -565.158142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290400 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.001 local terms energy: -162.565629 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -530.724762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.724762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029091 (E_RNA) where: Base-Base interactions energy: -381.737 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.001 local terms energy: -149.291239 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -45.874 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -527.864407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.864407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.190744 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.241 local terms energy: -149.646751 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -544.254274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.254274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.697580 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.240 local terms energy: -163.940771 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -527.345255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828766 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.078 local terms energy: -157.309883 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.320 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -502.336272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.768523 (E_RNA) where: Base-Base interactions energy: -362.833 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.001 local terms energy: -139.934397 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -499.303094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.303094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652101 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.004 local terms energy: -137.305897 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -394.262203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.262203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.459376 (E_RNA) where: Base-Base interactions energy: -282.244 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.118 local terms energy: -116.097507 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -571.700200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.700200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873293 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.003 local terms energy: -166.837849 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -557.048066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.452362 (E_RNA) where: Base-Base interactions energy: -399.852 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.001 local terms energy: -157.599570 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -544.366598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629536 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.284 local terms energy: -154.017456 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.234 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: 213 Temperature: 1.050000 Total energy: -533.770652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.770652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950124 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.001 local terms energy: -152.051514 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.470 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: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -525.429828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.308541 (E_RNA) where: Base-Base interactions energy: -374.809 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.003 local terms energy: -151.497268 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -47.354 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -504.407096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.896123 (E_RNA) where: Base-Base interactions energy: -360.770 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.071 local terms energy: -144.055219 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -44.900 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -522.735334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.735334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.144675 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.010 local terms energy: -148.015952 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -495.630845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.630845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980492 (E_RNA) where: Base-Base interactions energy: -347.715 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.056 local terms energy: -149.240989 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -494.647285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.647285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.144281 (E_RNA) where: Base-Base interactions energy: -357.234 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.011 local terms energy: -137.899590 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -414.978311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.978311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.102627 (E_RNA) where: Base-Base interactions energy: -305.392 where: short stacking energy: -109.603 Base-Backbone interact. energy: 0.549 local terms energy: -117.259561 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -565.809550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965871 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.156 local terms energy: -162.837495 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.729 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -556.649282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.649282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832987 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.126 local terms energy: -158.643076 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -540.723888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.723888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968269 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.001 local terms energy: -146.519447 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -545.072504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147020 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.630 local terms energy: -155.887419 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.806 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: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -518.378210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.378210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208615 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.040 local terms energy: -147.471284 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.830 (S_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: 214 Temperature: 1.150000 Total energy: -518.607305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.719729 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.024 local terms energy: -144.741816 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -529.803314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.803314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.146406 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.156 local terms energy: -154.580301 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -520.691154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.691154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.125372 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.025 local terms energy: -145.008575 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.893 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: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -422.883402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.883402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.128752 (E_RNA) where: Base-Base interactions energy: -317.409 where: short stacking energy: -122.102 Base-Backbone interact. energy: 0.445 local terms energy: -111.165506 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -495.411302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.411302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.169000 (E_RNA) where: Base-Base interactions energy: -346.846 where: short stacking energy: -133.212 Base-Backbone interact. energy: -0.023 local terms energy: -149.299604 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -44.604 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: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -565.781692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053888 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.290 local terms energy: -163.753035 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -557.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747789 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.044 local terms energy: -167.721171 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -542.239693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.239693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415519 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.328 local terms energy: -159.050856 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -537.790027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.021590 (E_RNA) where: Base-Base interactions energy: -387.046 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.019 local terms energy: -150.956782 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -532.772864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.772864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.097835 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.002 local terms energy: -146.040955 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -539.300224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.300224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.414618 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.611 local terms energy: -159.490061 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -510.610217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.610217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.700119 (E_RNA) where: Base-Base interactions energy: -370.576 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.212 local terms energy: -139.912058 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -501.244719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922917 (E_RNA) where: Base-Base interactions energy: -361.594 where: short stacking energy: -142.266 Base-Backbone interact. energy: 0.080 local terms energy: -140.975206 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -434.060324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.060324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.133297 (E_RNA) where: Base-Base interactions energy: -320.746 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.201 local terms energy: -118.186319 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -486.983009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.983009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.577933 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.322 local terms energy: -134.068706 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -45.078 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -558.199939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449272 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.001 local terms energy: -167.965529 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.363 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -555.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.430363 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.223 local terms energy: -160.466439 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -546.369256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.369256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703652 (E_RNA) where: Base-Base interactions energy: -388.465 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.301 local terms energy: -157.937232 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -546.730856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.730856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043504 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.044 local terms energy: -152.214038 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.143 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -534.249093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.249093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.409533 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.123 local terms energy: -151.371032 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.160 (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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -525.457341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822376 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -146.247 Base-Backbone interact. energy: -0.002 local terms energy: -140.364662 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -501.743708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.743708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.575965 (E_RNA) where: Base-Base interactions energy: -363.129 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.039 local terms energy: -139.408415 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -510.214566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.214566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.067706 (E_RNA) where: Base-Base interactions energy: -362.162 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.101 local terms energy: -149.224757 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -494.234610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.234610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598847 (E_RNA) where: Base-Base interactions energy: -358.029 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.042 local terms energy: -136.528303 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -42.865 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -404.108989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.108989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.024286 (E_RNA) where: Base-Base interactions energy: -291.646 where: short stacking energy: -109.524 Base-Backbone interact. energy: 0.373 local terms energy: -115.750673 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 2.915 (S_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: 217 Temperature: 0.900000 Total energy: -552.424727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664370 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.124 local terms energy: -157.690761 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -553.012599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180371 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.001 local terms energy: -155.717300 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -541.868670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.868670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.942304 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.588 local terms energy: -155.472519 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.742 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -520.640684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.640684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.811996 (E_RNA) where: Base-Base interactions energy: -385.569 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.076 local terms energy: -135.358081 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -539.579400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.188033 (E_RNA) where: Base-Base interactions energy: -381.695 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.013 local terms energy: -158.480311 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.491 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: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -533.336243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.336243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.833333 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.243 local terms energy: -150.123863 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -509.172726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.172726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.342185 (E_RNA) where: Base-Base interactions energy: -360.233 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.318 local terms energy: -148.790794 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -495.441176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.441176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.976019 (E_RNA) where: Base-Base interactions energy: -352.488 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.001 local terms energy: -143.487373 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -491.922286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.922286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.554368 (E_RNA) where: Base-Base interactions energy: -353.814 where: short stacking energy: -126.449 Base-Backbone interact. energy: -0.082 local terms energy: -139.826103 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -435.675942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.675942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.858934 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -114.496 Base-Backbone interact. energy: 0.362 local terms energy: -115.824153 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -568.507227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679514 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.000 local terms energy: -167.555880 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.577 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -557.093095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.323262 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.615 local terms energy: -164.559525 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -537.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813353 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -150.612 Base-Backbone interact. energy: 0.898 local terms energy: -148.882253 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -535.822422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.822422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.188808 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.005 local terms energy: -151.543490 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -523.511078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.511078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.584014 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.382 local terms energy: -151.421784 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -534.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066912 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.132 local terms energy: -146.247555 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -516.178918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.178918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.712011 (E_RNA) where: Base-Base interactions energy: -377.494 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.118 local terms energy: -139.100450 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -501.520436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.520436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939765 (E_RNA) where: Base-Base interactions energy: -358.702 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.016 local terms energy: -144.900707 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.419 (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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -466.426028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.426028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.152545 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -118.936 Base-Backbone interact. energy: 0.049 local terms energy: -139.298158 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -485.946043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.946043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713738 (E_RNA) where: Base-Base interactions energy: -342.598 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.061 local terms energy: -144.055372 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -562.404308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868621 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.000 local terms energy: -167.742251 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -556.952466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.213716 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.239 local terms energy: -164.599876 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -547.223231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.223231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.277354 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.004 local terms energy: -159.079566 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.912 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -523.263269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.263269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733767 (E_RNA) where: Base-Base interactions energy: -377.046 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.015 local terms energy: -146.672866 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.174 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -525.599181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.599181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028872 (E_RNA) where: Base-Base interactions energy: -394.105 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.001 local terms energy: -131.922157 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -45.675 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: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -526.532289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024981 (E_RNA) where: Base-Base interactions energy: -374.945 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.001 local terms energy: -152.079354 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -520.428553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.428553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.102507 (E_RNA) where: Base-Base interactions energy: -368.306 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.374 local terms energy: -152.421556 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.234 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -484.799034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.799034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.068929 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.648 local terms energy: -125.140545 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -498.664369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.664369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.028715 (E_RNA) where: Base-Base interactions energy: -349.666 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.173 local terms energy: -151.170252 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -482.903308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.903308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.144159 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -132.414 Base-Backbone interact. energy: 3.034 local terms energy: -132.957819 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -41.558 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -569.227904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459738 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.001 local terms energy: -167.949208 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -561.740137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.740137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162328 (E_RNA) where: Base-Base interactions energy: -395.978 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.084 local terms energy: -166.100222 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -537.121260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.121260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.197036 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.001 local terms energy: -151.712496 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -556.857571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.978375 (E_RNA) where: Base-Base interactions energy: -401.644 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.001 local terms energy: -155.333930 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.247 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -529.678871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839462 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.240 local terms energy: -149.082524 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -525.680582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.680582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.044960 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.004 local terms energy: -154.321714 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -498.345893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.345893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729548 (E_RNA) where: Base-Base interactions energy: -360.929 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.101 local terms energy: -139.895799 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -491.385472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.385472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.927490 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -133.377 Base-Backbone interact. energy: -0.067 local terms energy: -132.030334 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -39.468 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -491.555112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.555112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.725777 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -132.449 Base-Backbone interact. energy: -0.002 local terms energy: -129.218186 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -484.127063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.127063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.849453 (E_RNA) where: Base-Base interactions energy: -348.550 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.008 local terms energy: -138.846924 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -569.326371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.326371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.760576 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.000 local terms energy: -169.592573 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -545.578471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.578471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874969 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.188 local terms energy: -149.936393 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -554.579801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.579801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.125765 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.011 local terms energy: -161.065167 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -546.097021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.097021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423369 (E_RNA) where: Base-Base interactions energy: -385.956 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.006 local terms energy: -160.461095 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.836 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -529.352666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.352666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.487660 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.055 local terms energy: -159.510761 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -504.205381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.205381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.242737 (E_RNA) where: Base-Base interactions energy: -374.401 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.150 local terms energy: -129.692311 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -45.468 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -529.682006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.682006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752464 (E_RNA) where: Base-Base interactions energy: -381.609 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.001 local terms energy: -148.142750 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.248 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -490.141425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.141425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.799748 (E_RNA) where: Base-Base interactions energy: -346.865 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.405 local terms energy: -144.121595 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -486.616415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014090 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.003 local terms energy: -131.171302 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -486.297783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.297783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.970036 (E_RNA) where: Base-Base interactions energy: -358.692 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.009 local terms energy: -133.020419 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -564.325339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438299 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.582 local terms energy: -166.465240 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -51.995 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: 222 Temperature: 0.950000 Total energy: -549.502677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.502677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599452 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.134 local terms energy: -158.609891 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -550.863568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.153632 (E_RNA) where: Base-Base interactions energy: -395.890 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.063 local terms energy: -155.200625 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -49.949 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -539.043937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.043937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538570 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.146 local terms energy: -148.921453 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -530.130256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477343 (E_RNA) where: Base-Base interactions energy: -390.294 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.001 local terms energy: -140.181819 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -520.967802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.967802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808093 (E_RNA) where: Base-Base interactions energy: -383.260 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.021 local terms energy: -139.173428 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -515.377286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.377286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107465 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.141 local terms energy: -135.698544 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -497.919493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.919493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.250685 (E_RNA) where: Base-Base interactions energy: -350.827 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.418 local terms energy: -147.005540 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -492.324395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.324395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.363506 (E_RNA) where: Base-Base interactions energy: -359.954 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.026 local terms energy: -133.473645 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -484.585994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.585994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242352 (E_RNA) where: Base-Base interactions energy: -339.634 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.010 local terms energy: -146.138938 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -558.793661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198293 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.183 local terms energy: -161.893920 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -563.482974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.739515 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.178 local terms energy: -172.484719 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -48.524 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: 223 Temperature: 1.000000 Total energy: -547.683312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.683312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813337 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.015 local terms energy: -157.485150 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -549.930766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.930766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284026 (E_RNA) where: Base-Base interactions energy: -394.930 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.309 local terms energy: -155.044302 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -50.450 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -540.613701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.613701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120548 (E_RNA) where: Base-Base interactions energy: -381.569 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.002 local terms energy: -159.724348 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -527.728902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963497 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.216 local terms energy: -142.864223 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -513.583339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007788 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -145.441 Base-Backbone interact. energy: 0.062 local terms energy: -142.417192 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -518.368914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.913172 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.001 local terms energy: -145.679300 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -45.954 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -499.072061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.072061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.124724 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -135.293 Base-Backbone interact. energy: -1.001 local terms energy: -131.475561 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -486.531523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.531523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466386 (E_RNA) where: Base-Base interactions energy: -360.047 where: short stacking energy: -132.462 Base-Backbone interact. energy: -0.011 local terms energy: -128.441903 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -552.576127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958587 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.032 local terms energy: -158.062645 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -563.955902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334868 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.628 local terms energy: -159.711905 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -548.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028855 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.020 local terms energy: -152.318964 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -50.937 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -533.770205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.770205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.067769 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.013 local terms energy: -153.381683 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -522.359875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.359875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787916 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.120 local terms energy: -150.922174 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -513.318414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658311 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.092 local terms energy: -154.886840 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -509.130226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.130226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.296278 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.173 local terms energy: -140.318109 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -511.071608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.071608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.799116 (E_RNA) where: Base-Base interactions energy: -363.823 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.006 local terms energy: -147.970421 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -502.597167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802241 (E_RNA) where: Base-Base interactions energy: -361.664 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.107 local terms energy: -141.070169 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.205 (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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -480.916765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.916765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.485391 (E_RNA) where: Base-Base interactions energy: -359.936 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.083 local terms energy: -121.466659 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -565.162976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.162976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552090 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.004 local terms energy: -167.363761 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -563.539098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.539098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645958 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.002 local terms energy: -165.724531 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -47.845 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -546.637096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196528 (E_RNA) where: Base-Base interactions energy: -385.917 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.821 local terms energy: -160.457781 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -530.120487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.631876 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.239 local terms energy: -147.722543 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -523.715854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.994074 (E_RNA) where: Base-Base interactions energy: -369.961 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.010 local terms energy: -154.022676 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -530.792451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.792451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881144 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.006 local terms energy: -147.177207 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.089 (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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -501.302441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.302441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.831622 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.217 local terms energy: -137.059913 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -42.715 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -516.699884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.699884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.742468 (E_RNA) where: Base-Base interactions energy: -374.353 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.204 local terms energy: -143.593114 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -482.099599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.099599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.493781 (E_RNA) where: Base-Base interactions energy: -345.215 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.007 local terms energy: -138.272055 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -493.898725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.898725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.117311 (E_RNA) where: Base-Base interactions energy: -351.217 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.233 local terms energy: -142.667395 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -563.349925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.649281 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.011 local terms energy: -164.942928 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -562.898576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149191 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.166 local terms energy: -166.138496 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -538.480769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.843201 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.094 local terms energy: -158.129892 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.052 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -532.344314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926566 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.012 local terms energy: -156.571291 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -519.622800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.622800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.904069 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.145 local terms energy: -135.811626 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -526.550003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.550003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.946879 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.019 local terms energy: -152.578365 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -517.662644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.662644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.028995 (E_RNA) where: Base-Base interactions energy: -372.814 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.770 local terms energy: -144.445049 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.960 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -514.636951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.636951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.038623 (E_RNA) where: Base-Base interactions energy: -369.577 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.000 local terms energy: -145.461600 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -485.665556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.665556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108169 (E_RNA) where: Base-Base interactions energy: -360.836 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.181 local terms energy: -125.091500 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -492.266633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.443461 (E_RNA) where: Base-Base interactions energy: -350.617 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.167 local terms energy: -142.658771 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -564.051100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.051100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245842 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.003 local terms energy: -165.096297 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -554.787560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.978416 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.000 local terms energy: -152.787732 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.806 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -553.990719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124808 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.004 local terms energy: -161.846012 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -535.778991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.778991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.139815 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.001 local terms energy: -150.886215 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -517.486988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.486988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.637206 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.165 local terms energy: -150.862516 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -43.354 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: 227 Temperature: 1.150000 Total energy: -506.095994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.095994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.089608 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.386 local terms energy: -140.648056 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -43.165 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -499.928731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.928731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.970658 (E_RNA) where: Base-Base interactions energy: -360.513 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.059 local terms energy: -141.299422 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -492.337212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.337212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.846846 (E_RNA) where: Base-Base interactions energy: -347.911 where: short stacking energy: -138.904 Base-Backbone interact. energy: -0.031 local terms energy: -144.904427 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -40.949 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -503.582211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.582211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.912721 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.174 local terms energy: -133.674700 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -484.953651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.953651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.519082 (E_RNA) where: Base-Base interactions energy: -346.964 where: short stacking energy: -133.232 Base-Backbone interact. energy: 1.181 local terms energy: -139.736198 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -562.334120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.334120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372441 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.877 local terms energy: -165.167117 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -540.343395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148442 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.001 local terms energy: -160.094287 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -46.487 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: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -545.585637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.625643 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -141.494 Base-Backbone interact. energy: 0.186 local terms energy: -157.785426 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -542.950244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.416170 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -144.060 Base-Backbone interact. energy: 0.097 local terms energy: -165.512486 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.045 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -519.573043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.573043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.360248 (E_RNA) where: Base-Base interactions energy: -372.908 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.017 local terms energy: -147.434923 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -46.718 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -525.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629226 (E_RNA) where: Base-Base interactions energy: -369.935 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.259 local terms energy: -155.435385 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.425 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -506.386649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561523 (E_RNA) where: Base-Base interactions energy: -355.035 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.037 local terms energy: -151.489675 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -509.023131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.023131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.106476 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.215 local terms energy: -138.207050 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -44.863 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -496.680633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.680633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.263857 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.042 local terms energy: -128.256909 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -470.768024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.768024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.983382 (E_RNA) where: Base-Base interactions energy: -345.270 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.003 local terms energy: -125.710185 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -41.589 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -563.285392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.285392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.626554 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.000 local terms energy: -165.250217 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -561.451054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.814039 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.002 local terms energy: -165.431596 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -547.847831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.931254 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.001 local terms energy: -153.180770 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -51.013 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -542.590684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.590684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977294 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.002 local terms energy: -161.760203 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -519.235579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.235579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445200 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.017 local terms energy: -141.129579 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -44.106 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -522.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108710 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.002 local terms energy: -148.536095 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -45.767 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -510.812513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.812513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.984698 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.001 local terms energy: -144.351245 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -516.944697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.944697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.514681 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.001 local terms energy: -144.199613 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -44.524 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -504.800020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.800020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246044 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.026 local terms energy: -129.722151 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -483.677485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.677485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.578183 (E_RNA) where: Base-Base interactions energy: -364.834 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.289 local terms energy: -119.454411 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -561.505263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.505263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713823 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.280 local terms energy: -158.297315 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -559.678167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.678167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839544 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.041 local terms energy: -159.969001 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -535.185568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.185568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.809582 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.002 local terms energy: -152.739802 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -544.735159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916090 (E_RNA) where: Base-Base interactions energy: -387.401 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.261 local terms energy: -157.254596 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -45.296 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: 230 Temperature: 1.100000 Total energy: -523.747261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.747261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174740 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.041 local terms energy: -151.450063 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.442 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: 230 Temperature: 1.150000 Total energy: -530.623781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.872174 (E_RNA) where: Base-Base interactions energy: -367.891 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.000 local terms energy: -162.980781 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -516.989935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.989935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.332309 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.024 local terms energy: -144.675840 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -494.349158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.349158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714962 (E_RNA) where: Base-Base interactions energy: -356.477 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.073 local terms energy: -138.164993 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -485.127383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.127383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.455369 (E_RNA) where: Base-Base interactions energy: -351.138 where: short stacking energy: -130.559 Base-Backbone interact. energy: -0.004 local terms energy: -136.512960 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -491.499058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.499058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.633135 (E_RNA) where: Base-Base interactions energy: -364.730 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.302 local terms energy: -127.401052 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.134 (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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -559.785029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270835 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.008 local terms energy: -161.048587 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -556.968663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.968663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.118810 (E_RNA) where: Base-Base interactions energy: -402.030 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.016 local terms energy: -155.072828 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -548.310115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361645 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.033 local terms energy: -159.249830 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -541.453778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.453778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.539728 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.046 local terms energy: -155.658337 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -545.766316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.766316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000296 (E_RNA) where: Base-Base interactions energy: -396.850 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.094 local terms energy: -149.055632 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.220 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -515.399860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.606792 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.008 local terms energy: -138.731492 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -512.954163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.954163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138899 (E_RNA) where: Base-Base interactions energy: -368.813 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.188 local terms energy: -144.137691 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -489.629618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.629618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.196126 (E_RNA) where: Base-Base interactions energy: -351.275 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.015 local terms energy: -138.905508 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -478.874247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.874247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.354517 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.045 local terms energy: -115.575614 where: bonds (distance) C4'-P energy: -4.044 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -496.097953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.097953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.555514 (E_RNA) where: Base-Base interactions energy: -348.381 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.001 local terms energy: -148.173454 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -563.248202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464689 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.598858 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -559.908663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.908663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.493595 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -151.062 Base-Backbone interact. energy: -1.092 local terms energy: -170.764930 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.585 (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: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -538.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.397248 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.021 local terms energy: -151.463370 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -534.361019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.850540 (E_RNA) where: Base-Base interactions energy: -376.943 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.011 local terms energy: -157.895882 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -540.224327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.224327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630203 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.020 local terms energy: -152.646451 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -517.371212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.371212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.745443 (E_RNA) where: Base-Base interactions energy: -369.801 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.114 local terms energy: -147.830482 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -44.111 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: 232 Temperature: 1.200000 Total energy: -518.868470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.868470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.287388 (E_RNA) where: Base-Base interactions energy: -387.554 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.291 local terms energy: -132.576952 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -496.257283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.257283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.648725 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.163 local terms energy: -142.723918 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -45.085 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -506.845393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.326784 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.004 local terms energy: -135.204617 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -45.250 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -475.085966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.085966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180506 (E_RNA) where: Base-Base interactions energy: -342.653 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.409 local terms energy: -134.327893 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -568.533589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657450 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.361 local terms energy: -157.932361 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -562.008674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.008674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.167858 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.001 local terms energy: -159.423874 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -554.216463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618907 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.005 local terms energy: -159.620704 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -540.577867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753087 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.005 local terms energy: -154.278433 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -43.936 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -531.323219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.323219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.737465 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.007 local terms energy: -148.161481 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -511.673832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.325567 (E_RNA) where: Base-Base interactions energy: -364.260 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.003 local terms energy: -148.062350 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -42.494 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -494.256784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944146 (E_RNA) where: Base-Base interactions energy: -356.277 where: short stacking energy: -134.770 Base-Backbone interact. energy: -0.029 local terms energy: -138.638666 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -491.734760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.734760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509144 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.078 local terms energy: -130.148395 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -501.352778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.352778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.797321 (E_RNA) where: Base-Base interactions energy: -366.108 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.201 local terms energy: -135.487659 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -488.547701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.547701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.939758 (E_RNA) where: Base-Base interactions energy: -357.843 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.019 local terms energy: -131.078328 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -43.340 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -561.591493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.591493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847634 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.060 local terms energy: -167.473219 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.627 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -549.866336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.866336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950156 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.298 local terms energy: -155.190252 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -548.489372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.489372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957895 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.001 local terms energy: -154.775230 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.378 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: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -535.500214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829280 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.001 local terms energy: -149.299701 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -536.502424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632805 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.012 local terms energy: -150.017291 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -512.163844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.163844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496978 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.001 local terms energy: -152.747967 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -500.300810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.300810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.969001 (E_RNA) where: Base-Base interactions energy: -374.802 where: short stacking energy: -140.927 Base-Backbone interact. energy: 2.109 local terms energy: -128.275827 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -45.723 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: 234 Temperature: 1.250000 Total energy: -511.751344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.382511 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -141.949 Base-Backbone interact. energy: 1.041 local terms energy: -139.692653 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -484.703332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.703332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.031668 (E_RNA) where: Base-Base interactions energy: -357.920 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.018 local terms energy: -127.094486 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -480.307822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.307822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.670090 (E_RNA) where: Base-Base interactions energy: -344.624 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.009 local terms energy: -136.036958 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -563.321952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.781623 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -160.309 Base-Backbone interact. energy: 1.981 local terms energy: -169.388260 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.597 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -544.366776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.511454 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.019 local terms energy: -149.498155 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -549.571726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.571726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.692308 (E_RNA) where: Base-Base interactions energy: -386.038 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.004 local terms energy: -163.853166 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -544.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.675558 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.007 local terms energy: -157.522169 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -540.452236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.452236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.649739 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.000 local terms energy: -158.682522 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.982 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: 235 Temperature: 1.150000 Total energy: -510.090502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.090502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.538936 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.011 local terms energy: -149.708875 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -45.704 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -509.975516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162112 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.042 local terms energy: -137.601655 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -45.740 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -504.880278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.880278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391973 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.003 local terms energy: -132.396161 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -490.192202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.043964 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -138.341 Base-Backbone interact. energy: 0.061 local terms energy: -138.058534 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -467.266082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.266082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.000741 (E_RNA) where: Base-Base interactions energy: -339.986 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.007 local terms energy: -132.007543 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 4.735 (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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -553.890605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.890605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631460 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.018 local terms energy: -165.573722 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -558.132780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.132780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.440027 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.001 local terms energy: -165.974478 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -553.832496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.832496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233267 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.408 local terms energy: -157.686719 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -547.328500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.328500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.481884 (E_RNA) where: Base-Base interactions energy: -393.093 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.136 local terms energy: -154.252871 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.909 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -541.126107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.557620 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.703 local terms energy: -151.981846 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.178 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -519.591142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.591142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.308082 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.002 local terms energy: -150.277455 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -44.125 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -516.777454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.854365 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.051 local terms energy: -143.714142 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -497.677570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.077651 (E_RNA) where: Base-Base interactions energy: -355.090 where: short stacking energy: -134.841 Base-Backbone interact. energy: 1.964 local terms energy: -144.951661 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -491.822579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.822579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011490 (E_RNA) where: Base-Base interactions energy: -353.684 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.411 local terms energy: -137.916325 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -45.769 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -486.567445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.567445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.846365 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.622 local terms energy: -130.158125 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -557.454871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.454871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063538 (E_RNA) where: Base-Base interactions energy: -394.147 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.609 local terms energy: -163.640173 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -567.169791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299821 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.003 local terms energy: -163.599180 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -554.825829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.825829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332484 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.041 local terms energy: -163.519467 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -538.844913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091781 (E_RNA) where: Base-Base interactions energy: -385.755 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.039 local terms energy: -153.297134 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.432 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -531.064326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.064326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835144 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.725 local terms energy: -149.452018 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -523.973435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.973435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.294702 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.083 local terms energy: -139.865251 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -46.690 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: 237 Temperature: 1.200000 Total energy: -523.263525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.263525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462202 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.021 local terms energy: -137.924763 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -502.405134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.405134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.653956 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.048 local terms energy: -126.911905 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -42.743 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -501.543534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.872234 (E_RNA) where: Base-Base interactions energy: -356.253 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.159 local terms energy: -145.460249 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -492.299829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.299829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843947 (E_RNA) where: Base-Base interactions energy: -348.001 where: short stacking energy: -133.192 Base-Backbone interact. energy: -0.000 local terms energy: -144.989507 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -559.071484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140176 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.139 local terms energy: -152.612711 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -563.272847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.272847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666818 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.002 local terms energy: -158.188289 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -47.568 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -540.943828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.943828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.016025 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -143.567 Base-Backbone interact. energy: 0.928 local terms energy: -156.413206 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -45.252 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: 238 Temperature: 1.050000 Total energy: -540.080987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.080987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.375037 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.591 local terms energy: -156.221382 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -45.390 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -532.153481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.153481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.336336 (E_RNA) where: Base-Base interactions energy: -380.686 where: short stacking energy: -144.587 Base-Backbone interact. energy: 0.551 local terms energy: -152.231887 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -536.592616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.763666 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.109 local terms energy: -146.101158 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -45.555 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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -511.035199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.035199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430811 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.259 local terms energy: -136.239348 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -493.440053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.440053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.101961 (E_RNA) where: Base-Base interactions energy: -356.209 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.102 local terms energy: -137.791242 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -513.400479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.400479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.694971 (E_RNA) where: Base-Base interactions energy: -354.920 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.338 local terms energy: -158.437422 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -484.583733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.583733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.972185 (E_RNA) where: Base-Base interactions energy: -360.373 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.398 local terms energy: -124.201180 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -560.338676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.338676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504854 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.010 local terms energy: -158.375043 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -553.950174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.950174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.383165 (E_RNA) where: Base-Base interactions energy: -396.607 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.002 local terms energy: -157.829287 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -556.484759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739515 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.033 local terms energy: -157.942951 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -546.440516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.597641 (E_RNA) where: Base-Base interactions energy: -392.172 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.004 local terms energy: -154.421810 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -517.288116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.288116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485022 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.181 local terms energy: -141.750844 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -43.234 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: 239 Temperature: 1.150000 Total energy: -526.511346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.587768 (E_RNA) where: Base-Base interactions energy: -373.347 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.914 local terms energy: -152.327214 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -516.491948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.491948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.636937 (E_RNA) where: Base-Base interactions energy: -366.696 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.014 local terms energy: -149.926737 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -45.445 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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -523.718728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.718728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.825617 (E_RNA) where: Base-Base interactions energy: -372.593 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.579 local terms energy: -150.653696 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -45.930 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -487.555839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.706127 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.129 local terms energy: -121.520288 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -482.228336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.228336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.396193 (E_RNA) where: Base-Base interactions energy: -344.532 where: short stacking energy: -130.279 Base-Backbone interact. energy: -0.126 local terms energy: -137.738114 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -565.398903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494862 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.240 local terms energy: -162.176399 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -554.339466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.339466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557511 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.001 local terms energy: -154.330504 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -558.715551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.715551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.865740 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.001 local terms energy: -170.181916 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.949 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -557.823592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.302946 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.126 local terms energy: -160.892024 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -516.407285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.407285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.256805 (E_RNA) where: Base-Base interactions energy: -364.698 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.480 local terms energy: -152.078795 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -528.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.998007 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.038 local terms energy: -150.510383 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -41.742 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -529.634313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.634313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008891 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.002 local terms energy: -147.980634 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.158 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -499.862629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.862629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413311 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.015 local terms energy: -137.113071 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -486.341426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.341426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.979700 (E_RNA) where: Base-Base interactions energy: -359.883 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.014 local terms energy: -127.193816 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -480.580823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.580823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.925343 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.056 local terms energy: -127.245656 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -565.124083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207748 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.001 local terms energy: -163.672505 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -50.556 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -554.256771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895503 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.123 local terms energy: -156.193486 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -560.942301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.942301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078500 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.046 local terms energy: -164.147846 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -531.744738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380520 (E_RNA) where: Base-Base interactions energy: -384.274 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.167 local terms energy: -147.939081 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -45.861 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -532.019447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.190980 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.009 local terms energy: -148.685715 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -525.385898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.385898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565287 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.160 local terms energy: -145.408732 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.684 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -512.917785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.917785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.350735 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.019 local terms energy: -137.697056 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -45.094 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -508.744885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909154 (E_RNA) where: Base-Base interactions energy: -364.689 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.443 local terms energy: -143.776403 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -480.425355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.425355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.850751 (E_RNA) where: Base-Base interactions energy: -355.280 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.120 local terms energy: -125.450265 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -495.596090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.596090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.492262 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.284 local terms energy: -135.135546 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -567.655090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843637 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.001 local terms energy: -158.020742 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -46.647 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: 242 Temperature: 0.950000 Total energy: -562.139832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.139832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467837 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.045 local terms energy: -169.239785 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -546.921582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.921582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234830 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.001 local terms energy: -158.050419 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.722 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: 242 Temperature: 1.050000 Total energy: -539.321979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.321979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.759799 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.002 local terms energy: -152.678231 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -528.861485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.861485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135591 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.034 local terms energy: -146.842276 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -525.893357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.893357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.347243 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.016 local terms energy: -151.189212 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -46.827 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -512.886497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.886497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.802568 (E_RNA) where: Base-Base interactions energy: -368.368 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.291 local terms energy: -145.143299 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -512.732056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.732056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232161 (E_RNA) where: Base-Base interactions energy: -368.404 where: short stacking energy: -144.448 Base-Backbone interact. energy: -1.633 local terms energy: -143.195352 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -42.213 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -497.763254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.763254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.394195 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.008 local terms energy: -134.505850 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.631 (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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -466.467649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.467649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.215368 (E_RNA) where: Base-Base interactions energy: -332.837 where: short stacking energy: -125.774 Base-Backbone interact. energy: 1.034 local terms energy: -135.412407 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -573.351027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500070 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.015 local terms energy: -168.450203 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -48.105 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -556.023560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276511 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.003 local terms energy: -156.659636 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -539.513362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.513362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617303 (E_RNA) where: Base-Base interactions energy: -387.972 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.002 local terms energy: -151.643855 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -45.276 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -539.945890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.945890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397626 (E_RNA) where: Base-Base interactions energy: -387.724 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.002 local terms energy: -152.671817 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -533.865506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.865506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.994762 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.016 local terms energy: -149.833401 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -528.877982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.981849 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.241 local terms energy: -143.695168 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -519.977475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.977475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.573699 (E_RNA) where: Base-Base interactions energy: -372.094 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.010 local terms energy: -148.469275 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -46.606 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -517.145583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.145583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.362705 (E_RNA) where: Base-Base interactions energy: -374.107 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.001 local terms energy: -143.254834 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.714 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: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -494.281825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.281825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956548 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.007 local terms energy: -127.301591 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -483.890118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.890118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.237344 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.003 local terms energy: -125.976575 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -41.882 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -563.640269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089865 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.143 local terms energy: -164.942073 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.583 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -542.978328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.978328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.162319 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.116 local terms energy: -155.247188 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -545.861458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136455 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -147.977 Base-Backbone interact. energy: 0.768 local terms energy: -157.567829 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -535.030620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.030620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.245811 (E_RNA) where: Base-Base interactions energy: -389.589 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.001 local terms energy: -145.954397 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -538.974654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811148 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.002 local terms energy: -149.726529 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.836 (S_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: 244 Temperature: 1.150000 Total energy: -533.957849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.957849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.420868 (E_RNA) where: Base-Base interactions energy: -385.214 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.003 local terms energy: -149.203439 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -507.652737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.652737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.257398 (E_RNA) where: Base-Base interactions energy: -364.855 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.006 local terms energy: -149.261986 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -497.264374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.264374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.538017 (E_RNA) where: Base-Base interactions energy: -366.108 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.449 local terms energy: -131.155065 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -486.203513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.203513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.935120 (E_RNA) where: Base-Base interactions energy: -363.374 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.259 local terms energy: -123.302222 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -42.896 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -503.525499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.525499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.917331 (E_RNA) where: Base-Base interactions energy: -364.978 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.589 local terms energy: -139.168360 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -559.338610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455615 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.002 local terms energy: -159.101321 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -561.560066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726891 (E_RNA) where: Base-Base interactions energy: -400.425 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.000 local terms energy: -161.301155 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -545.755419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.755419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.837820 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.259 local terms energy: -157.014560 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -538.256416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.461483 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.002 local terms energy: -152.193820 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -541.814893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.036025 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.006 local terms energy: -148.643500 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -46.019 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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -512.797761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.797761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689470 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.787 local terms energy: -151.663538 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -511.504920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.504920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.824205 (E_RNA) where: Base-Base interactions energy: -364.810 where: short stacking energy: -142.043 Base-Backbone interact. energy: 0.413 local terms energy: -148.081695 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -507.927969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.927969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.337413 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.253 local terms energy: -156.181047 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -501.772913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.772913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421034 (E_RNA) where: Base-Base interactions energy: -365.805 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.352 local terms energy: -136.264193 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -475.838315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.838315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.111330 (E_RNA) where: Base-Base interactions energy: -358.329 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.020 local terms energy: -117.761792 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -44.569 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: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -567.354514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740172 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.002 local terms energy: -168.374560 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -549.376308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.376308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.808301 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -150.965 Base-Backbone interact. energy: 0.930 local terms energy: -158.912029 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -549.383015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.383015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530251 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.000 local terms energy: -162.953311 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -531.755853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.755853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.009196 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.018 local terms energy: -148.401841 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -519.718557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.718557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.865113 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.003 local terms energy: -150.037736 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -535.933196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.373808 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.756 local terms energy: -144.110200 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -509.864551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.864551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.344220 (E_RNA) where: Base-Base interactions energy: -355.808 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.125 local terms energy: -154.654960 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -509.305840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.305840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.851205 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.003 local terms energy: -136.742729 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -498.625082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.681844 (E_RNA) where: Base-Base interactions energy: -365.596 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.097 local terms energy: -133.760751 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -473.806902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.806902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517112 (E_RNA) where: Base-Base interactions energy: -345.312 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.006 local terms energy: -129.198347 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -566.375583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600721 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.003 local terms energy: -168.326619 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.568 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -553.243469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537541 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.005 local terms energy: -167.436080 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -544.527712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651292 (E_RNA) where: Base-Base interactions energy: -386.378 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.082 local terms energy: -158.191418 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -541.664810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.664810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809964 (E_RNA) where: Base-Base interactions energy: -388.438 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.207 local terms energy: -153.385457 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -524.350156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.697455 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.235 local terms energy: -153.440440 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -530.087654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.642419 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.000 local terms energy: -156.192473 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -48.547 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -504.228306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.228306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593522 (E_RNA) where: Base-Base interactions energy: -354.453 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.175 local terms energy: -149.965744 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -509.701758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.701758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.808041 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.057 local terms energy: -140.677550 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.957 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: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -492.308659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.417602 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -130.447 Base-Backbone interact. energy: -0.002 local terms energy: -147.710525 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -478.532634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.532634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.868960 (E_RNA) where: Base-Base interactions energy: -349.573 where: short stacking energy: -128.761 Base-Backbone interact. energy: -0.002 local terms energy: -129.294621 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -41.266 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: 248 Temperature: 0.900000 Total energy: -572.254767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535690 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.005 local terms energy: -166.249322 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -548.111854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.111854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.216200 (E_RNA) where: Base-Base interactions energy: -389.484 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.003 local terms energy: -158.728520 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -551.542607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914830 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.014 local terms energy: -169.711245 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -562.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154919 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.002 local terms energy: -169.187523 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -537.319053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.319053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.572600 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.012 local terms energy: -158.970246 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -514.415330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.415330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890021 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.003 local terms energy: -149.754104 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -520.888505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.888505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322712 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.374 local terms energy: -153.147218 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -42.525 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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -494.656806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984144 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -133.250 Base-Backbone interact. energy: -0.085 local terms energy: -140.553146 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -504.456077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.456077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493178 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.002 local terms energy: -140.927314 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -475.526171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.526171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.739258 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.329 local terms energy: -130.233725 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -564.730170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.730170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.885157 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.001 local terms energy: -167.140762 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -552.475862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.475862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.929008 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.339 local terms energy: -162.146742 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -547.761377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.761377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472043 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.003 local terms energy: -161.035077 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -48.167 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -550.423638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.423638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647781 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.581 local terms energy: -154.689626 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -533.584967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.584967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138828 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.020 local terms energy: -152.142579 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -507.307046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.307046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.582305 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.361 local terms energy: -136.090961 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -45.290 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: 249 Temperature: 1.200000 Total energy: -504.580817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.580817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.014033 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -143.101 Base-Backbone interact. energy: -0.016 local terms energy: -146.949458 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -44.095 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -505.895838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.895838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.097692 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.136 local terms energy: -146.157473 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -511.207011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.207011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501716 (E_RNA) where: Base-Base interactions energy: -363.252 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.015 local terms energy: -148.234011 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -486.578702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.960700 (E_RNA) where: Base-Base interactions energy: -360.088 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.029 local terms energy: -126.863631 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -561.276534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.591031 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.000 local terms energy: -164.044426 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -52.219 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: 250 Temperature: 0.950000 Total energy: -556.315531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575783 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.154 local terms energy: -160.812600 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -551.452648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.452648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585561 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.061 local terms energy: -154.601341 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.699 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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -524.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.469701 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -149.635 Base-Backbone interact. energy: 0.893 local terms energy: -148.578892 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -527.875575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.875575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.646225 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.057 local terms energy: -153.635110 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -527.062403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.062403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.681741 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.222 local terms energy: -147.861776 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -511.800459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.800459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.005324 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.201 local terms energy: -139.999828 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -513.554310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476281 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.008 local terms energy: -132.858570 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -502.656682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.656682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.746867 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.567 local terms energy: -139.543983 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -462.110559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.110559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.557584 (E_RNA) where: Base-Base interactions energy: -337.849 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.100 local terms energy: -124.608238 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -566.745223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045662 (E_RNA) where: Base-Base interactions energy: -398.435 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.001 local terms energy: -168.609792 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.809 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -545.273661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729565 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.079 local terms energy: -164.293243 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -539.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169391 (E_RNA) where: Base-Base interactions energy: -391.258 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.595 local terms energy: -147.316371 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -48.849 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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -528.975332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.975332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.447011 (E_RNA) where: Base-Base interactions energy: -372.066 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.593 local terms energy: -156.787971 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -527.224477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.224477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.668309 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.413 local terms energy: -151.034091 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -521.471036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.262463 (E_RNA) where: Base-Base interactions energy: -369.419 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.211 local terms energy: -153.840255 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -516.424117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.424117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.654692 (E_RNA) where: Base-Base interactions energy: -371.188 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.008 local terms energy: -146.458939 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -496.569458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.569458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.750498 (E_RNA) where: Base-Base interactions energy: -357.198 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.332 local terms energy: -139.694043 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -492.039846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.039846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.600643 (E_RNA) where: Base-Base interactions energy: -358.451 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.989 local terms energy: -133.160568 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -470.786604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.483547 (E_RNA) where: Base-Base interactions energy: -340.828 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.070 local terms energy: -130.585880 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -38.720 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -562.766047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.766047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995887 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.002 local terms energy: -167.080791 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -563.852605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.852605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183414 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.044 local terms energy: -164.421825 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -51.561 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -540.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.035758 (E_RNA) where: Base-Base interactions energy: -383.508 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.124 local terms energy: -157.403555 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -45.388 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -526.147468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.147468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.378784 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.005 local terms energy: -151.906480 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -523.944851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.944851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.579373 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.006 local terms energy: -135.357380 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -527.769263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.769263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.929228 (E_RNA) where: Base-Base interactions energy: -383.544 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.554 local terms energy: -148.081494 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -491.309851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.309851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.540002 (E_RNA) where: Base-Base interactions energy: -356.939 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.110 local terms energy: -134.491367 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -46.536 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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -521.176503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.176503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.402563 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.248 local terms energy: -140.345075 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -46.387 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -480.753577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.753577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.753270 (E_RNA) where: Base-Base interactions energy: -349.843 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.167 local terms energy: -131.842703 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -483.354161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.682270 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.582 local terms energy: -131.676250 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -554.614638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707271 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -155.756 Base-Backbone interact. energy: 0.445 local terms energy: -156.417678 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -555.374846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.374846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900242 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.001 local terms energy: -167.254426 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -549.616618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734176 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.486113 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -523.656626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.806482 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.173 local terms energy: -146.093496 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -498.759455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.759455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962297 (E_RNA) where: Base-Base interactions energy: -371.160 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.584 local terms energy: -127.218621 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -39.031 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: 253 Temperature: 1.150000 Total energy: -507.944349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.944349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.289425 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.250 local terms energy: -144.223499 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -498.982537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.982537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398978 (E_RNA) where: Base-Base interactions energy: -358.074 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.215 local terms energy: -141.110136 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -501.032095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.032095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.360336 (E_RNA) where: Base-Base interactions energy: -361.630 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.806 local terms energy: -138.924145 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -494.815653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.815653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903704 (E_RNA) where: Base-Base interactions energy: -358.711 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.065 local terms energy: -136.127915 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -44.614 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -471.092456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.092456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.406162 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -121.646 Base-Backbone interact. energy: 0.751 local terms energy: -129.202363 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.750 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -567.582924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978143 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.001 local terms energy: -155.251393 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -551.153696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.153696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302408 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -149.681 Base-Backbone interact. energy: 0.157 local terms energy: -166.693457 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -545.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.891036 (E_RNA) where: Base-Base interactions energy: -385.265 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.000 local terms energy: -161.114908 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -525.627089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.627089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.915193 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.012 local terms energy: -154.386480 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -516.983507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.983507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.715512 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -140.402 Base-Backbone interact. energy: 0.111 local terms energy: -144.221517 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -495.225538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.225538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.216325 (E_RNA) where: Base-Base interactions energy: -358.099 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.423 local terms energy: -138.694403 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.991 (S_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: 254 Temperature: 1.200000 Total energy: -495.330651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.081720 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.027 local terms energy: -139.327040 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -42.994 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -507.668820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.668820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.177635 (E_RNA) where: Base-Base interactions energy: -360.998 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.348 local terms energy: -147.223091 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -502.049617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406584 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.127 local terms energy: -144.850184 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -468.441029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.441029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.978788 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.433 local terms energy: -114.464146 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -560.793261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.870673 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.428 local terms energy: -162.670006 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -557.754816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126684 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.133 local terms energy: -163.229105 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -539.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.754097 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.652 local terms energy: -157.807463 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -537.944765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.944765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007184 (E_RNA) where: Base-Base interactions energy: -384.467 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.006 local terms energy: -153.534033 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -525.797189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.797189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.868035 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.010 local terms energy: -148.233647 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -46.861 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -496.527536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.527536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196312 (E_RNA) where: Base-Base interactions energy: -356.677 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.302 local terms energy: -141.386890 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -521.104042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.104042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.516341 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.229 local terms energy: -144.433367 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -491.566581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.566581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.128511 (E_RNA) where: Base-Base interactions energy: -347.640 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.042 local terms energy: -145.446776 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -503.277366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.277366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592291 (E_RNA) where: Base-Base interactions energy: -365.942 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.006 local terms energy: -137.868003 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -479.382742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.382742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.617898 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.048 local terms energy: -111.870284 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -561.481363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.481363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639559 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.003 local terms energy: -159.781566 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -549.012563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.072921 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -155.226 Base-Backbone interact. energy: 3.285 local terms energy: -155.064370 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.352 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -546.547931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.547931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.123332 (E_RNA) where: Base-Base interactions energy: -388.061 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.001 local terms energy: -159.545954 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -543.073103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.132048 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.077 local terms energy: -159.136538 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -504.748328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.748328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441771 (E_RNA) where: Base-Base interactions energy: -365.241 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.308 local terms energy: -139.893546 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -490.622544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.622544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.964098 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -140.092 Base-Backbone interact. energy: 0.308 local terms energy: -126.711412 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -501.465410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.782345 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -139.889 Base-Backbone interact. energy: -0.099 local terms energy: -135.455707 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -44.237 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -510.438756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.438756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191576 (E_RNA) where: Base-Base interactions energy: -378.664 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.029 local terms energy: -133.115699 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -503.557256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.557256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.385795 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.009 local terms energy: -145.061872 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -472.580093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.580093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.607347 (E_RNA) where: Base-Base interactions energy: -332.029 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.002 local terms energy: -142.576558 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -557.951057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133559 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.001 local terms energy: -160.257460 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.414 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -558.879592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.879592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940887 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.212 local terms energy: -158.623664 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.045 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: 257 Temperature: 1.000000 Total energy: -545.957360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.957360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.053873 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.004 local terms energy: -153.927627 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -517.823595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.823595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.683245 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.130 local terms energy: -145.032632 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -43.960 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -537.354134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494145 (E_RNA) where: Base-Base interactions energy: -390.016 where: short stacking energy: -143.846 Base-Backbone interact. energy: 0.403 local terms energy: -148.686288 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -504.203881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.520884 (E_RNA) where: Base-Base interactions energy: -364.459 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.216 local terms energy: -139.845768 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -40.964 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -492.135212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.135212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.690942 (E_RNA) where: Base-Base interactions energy: -358.253 where: short stacking energy: -132.281 Base-Backbone interact. energy: 0.497 local terms energy: -134.983998 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.556 (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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -508.174756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.174756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.584627 (E_RNA) where: Base-Base interactions energy: -369.376 where: short stacking energy: -141.570 Base-Backbone interact. energy: -0.015 local terms energy: -139.193316 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -47.118 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: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -492.048754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.048754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.687883 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -132.937 Base-Backbone interact. energy: -0.002 local terms energy: -138.620083 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -479.853077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.853077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.953188 (E_RNA) where: Base-Base interactions energy: -347.269 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.224 local terms energy: -132.459657 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -44.684 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -568.151946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.151946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407739 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.004 local terms energy: -167.690302 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -53.073 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -551.057660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.290139 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.077 local terms energy: -153.435889 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -547.871801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.000904 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.001 local terms energy: -152.823054 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -546.801936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021313 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.002 local terms energy: -153.701021 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -531.084820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.084820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200489 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.248 local terms energy: -144.169129 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -506.198339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.198339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.669341 (E_RNA) where: Base-Base interactions energy: -367.742 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.058 local terms energy: -139.459321 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -510.739377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.739377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.929923 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -138.453 Base-Backbone interact. energy: -0.287 local terms energy: -136.181769 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -41.095 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -480.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.453801 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.244 local terms energy: -134.352816 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -511.556804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.556804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098993 (E_RNA) where: Base-Base interactions energy: -364.642 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.001 local terms energy: -147.456813 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -480.848182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.848182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.432741 (E_RNA) where: Base-Base interactions energy: -332.701 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.066 local terms energy: -148.666008 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -44.511 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -559.146563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.146563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642174 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.124 local terms energy: -157.304349 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -549.052689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313107 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -154.788 Base-Backbone interact. energy: 0.170 local terms energy: -152.533547 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -555.471761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792047 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.003 local terms energy: -154.954114 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -532.770269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.770269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490577 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.113 local terms energy: -149.806584 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -539.118384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.118384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487943 (E_RNA) where: Base-Base interactions energy: -388.368 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.035 local terms energy: -151.085221 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.492 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -508.065244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302118 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.257 local terms energy: -136.648988 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -498.639224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.639224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.933918 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -138.926 Base-Backbone interact. energy: -0.259 local terms energy: -130.106321 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -525.291273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.291273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.610609 (E_RNA) where: Base-Base interactions energy: -378.401 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.192 local terms energy: -147.017385 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -481.908838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.908838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.734565 (E_RNA) where: Base-Base interactions energy: -360.614 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.216 local terms energy: -121.904913 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -43.590 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: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -488.687985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.200408 (E_RNA) where: Base-Base interactions energy: -357.361 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.182 local terms energy: -131.813589 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -556.831204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345787 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.042 local terms energy: -159.141303 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.897 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -549.180271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.375027 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.000 local terms energy: -158.520100 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -547.065776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383803 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.009 local terms energy: -158.586891 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -555.613007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.613007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841284 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.059 local terms energy: -152.987178 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -539.593804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.593804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.921850 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.581 local terms energy: -160.666372 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -509.246432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.414945 (E_RNA) where: Base-Base interactions energy: -371.677 where: short stacking energy: -142.260 Base-Backbone interact. energy: -0.019 local terms energy: -140.908418 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -509.249592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.249592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.717045 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.670 local terms energy: -123.796196 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -485.151196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.151196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.478925 (E_RNA) where: Base-Base interactions energy: -356.636 where: short stacking energy: -132.628 Base-Backbone interact. energy: -0.008 local terms energy: -129.834989 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 1.328 (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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -496.489992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.489992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564426 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.047 local terms energy: -140.653835 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -452.250253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.250253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.151087 (E_RNA) where: Base-Base interactions energy: -336.634 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.138 local terms energy: -116.379953 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -569.151709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.151709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.432316 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.027 local terms energy: -167.552649 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -550.401808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846784 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.010 local terms energy: -163.184098 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -546.490901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.490901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.923359 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.045 local terms energy: -159.449538 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -555.610564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.610564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991273 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.001 local terms energy: -158.232695 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -533.781938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.781938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.123239 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.003 local terms energy: -153.251888 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -509.459074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.459074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.758757 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.495 local terms energy: -140.481483 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -505.247487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700751 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -144.343 Base-Backbone interact. energy: -0.052 local terms energy: -135.872171 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 1.453 (S_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: 261 Temperature: 1.250000 Total energy: -493.524829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.985530 (E_RNA) where: Base-Base interactions energy: -360.578 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.007 local terms energy: -133.400649 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -45.655 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -472.205514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.205514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.817220 (E_RNA) where: Base-Base interactions energy: -330.490 where: short stacking energy: -126.764 Base-Backbone interact. energy: -0.312 local terms energy: -144.015997 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -480.993968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.993968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.588046 (E_RNA) where: Base-Base interactions energy: -348.155 where: short stacking energy: -125.148 Base-Backbone interact. energy: -0.146 local terms energy: -133.287731 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -40.464 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -566.532139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625051 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.166 local terms energy: -160.516313 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -563.166380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418577 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.013 local terms energy: -168.743455 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -549.391229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.003202 (E_RNA) where: Base-Base interactions energy: -390.041 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.345 local terms energy: -159.616969 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -49.738 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: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -522.385456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.385456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.525364 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -147.924 Base-Backbone interact. energy: 1.315 local terms energy: -147.699527 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -525.398815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.398815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.897655 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.029 local terms energy: -150.712869 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -533.318398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797505 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.008 local terms energy: -162.125803 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -499.613108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.613108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.833661 (E_RNA) where: Base-Base interactions energy: -355.494 where: short stacking energy: -130.431 Base-Backbone interact. energy: -0.102 local terms energy: -144.947278 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -488.314094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.314094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.527623 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.049 local terms energy: -129.732578 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -473.307629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.307629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.486711 (E_RNA) where: Base-Base interactions energy: -354.836 where: short stacking energy: -132.905 Base-Backbone interact. energy: 1.692 local terms energy: -120.342828 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -39.761 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -500.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.742584 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.003 local terms energy: -140.375197 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -562.778642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277054 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.698 local terms energy: -166.927662 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -561.356492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386097 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.004 local terms energy: -157.415295 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.531 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -560.094474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.591419 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.007 local terms energy: -171.834855 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -48.314 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -531.913291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.532122 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.060 local terms energy: -150.529349 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.602 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -525.876584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.876584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358509 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.006 local terms energy: -147.986303 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -508.957374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.957374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.248381 (E_RNA) where: Base-Base interactions energy: -366.977 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.118 local terms energy: -142.152839 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -44.038 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -511.893676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.893676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.825996 (E_RNA) where: Base-Base interactions energy: -359.714 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.006 local terms energy: -153.987474 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.932 (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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -503.198979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.198979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.486473 (E_RNA) where: Base-Base interactions energy: -365.627 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.009 local terms energy: -138.460034 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -468.437944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.437944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.666852 (E_RNA) where: Base-Base interactions energy: -350.957 where: short stacking energy: -127.132 Base-Backbone interact. energy: 1.507 local terms energy: -120.051813 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -510.609509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.609509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.770783 (E_RNA) where: Base-Base interactions energy: -373.536 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.004 local terms energy: -138.746029 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -567.177702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533711 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.001 local terms energy: -155.074887 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -551.729613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754508 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.364 local terms energy: -156.889342 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -537.583602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.583602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.811432 (E_RNA) where: Base-Base interactions energy: -381.782 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.001 local terms energy: -156.029166 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -538.258921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.258921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576298 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.014 local terms energy: -151.703208 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -514.868793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.868793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.019742 (E_RNA) where: Base-Base interactions energy: -376.478 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.426 local terms energy: -139.614072 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -516.076811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.076811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.471150 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.278 local terms energy: -147.841931 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -43.442 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -501.938595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.276344 (E_RNA) where: Base-Base interactions energy: -367.690 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.038 local terms energy: -134.549115 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -44.772 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: 264 Temperature: 1.250000 Total energy: -497.597807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.597807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.737069 (E_RNA) where: Base-Base interactions energy: -357.300 where: short stacking energy: -140.346 Base-Backbone interact. energy: -0.053 local terms energy: -140.384355 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.775 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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -502.215283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.215283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.988322 (E_RNA) where: Base-Base interactions energy: -362.957 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.002 local terms energy: -140.029733 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -472.190897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.434369 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.011 local terms energy: -120.248240 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -569.407472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.407472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622990 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.211 local terms energy: -173.131870 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -549.375544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.375544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652736 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.056 local terms energy: -158.071615 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -552.614267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082686 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.007 local terms energy: -161.392224 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -529.751434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186453 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -153.007 Base-Backbone interact. energy: 0.054 local terms energy: -140.569916 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -534.926506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.480195 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.001 local terms energy: -152.686070 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -47.810 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -506.794439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942357 (E_RNA) where: Base-Base interactions energy: -362.339 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.490 local terms energy: -144.317742 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.148 (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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -501.885375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470145 (E_RNA) where: Base-Base interactions energy: -357.385 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.191 local terms energy: -144.894326 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -499.805859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182775 (E_RNA) where: Base-Base interactions energy: -354.772 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.610 local terms energy: -144.800204 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -44.521 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -478.409442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.409442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.047240 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.014 local terms energy: -135.572107 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -480.807606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.807606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.306971 (E_RNA) where: Base-Base interactions energy: -350.743 where: short stacking energy: -127.795 Base-Backbone interact. energy: 2.267 local terms energy: -132.838938 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -555.704741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077080 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.244 local terms energy: -160.183489 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -564.537800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.537800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617476 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.000 local terms energy: -164.538783 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -547.259109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.681774 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.415 local terms energy: -158.127371 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -533.229776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425714 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.103 local terms energy: -142.035599 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -531.048413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.048413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.550355 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.029 local terms energy: -149.193980 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -530.418331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.418331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.050650 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.007 local terms energy: -150.981874 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -500.030973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761219 (E_RNA) where: Base-Base interactions energy: -349.402 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.124 local terms energy: -152.167811 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -522.509300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.654371 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.007 local terms energy: -149.267769 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -488.110498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.110498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.913858 (E_RNA) where: Base-Base interactions energy: -355.893 where: short stacking energy: -136.001 Base-Backbone interact. energy: -0.009 local terms energy: -133.012075 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -42.450 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -463.891017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.956310 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.221 local terms energy: -133.468506 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -40.914 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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -552.722562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932918 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -156.630 Base-Backbone interact. energy: 0.140 local terms energy: -158.176061 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -561.645089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.645089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.920168 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.007 local terms energy: -159.193339 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.934 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -545.055679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.353943 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.001 local terms energy: -150.726853 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -527.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111315 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.001 local terms energy: -140.209760 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -512.538010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.878118 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -136.015 Base-Backbone interact. energy: 0.682 local terms energy: -140.634470 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -536.118666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254463 (E_RNA) where: Base-Base interactions energy: -383.298 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.007 local terms energy: -153.206471 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -504.319266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.319266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713764 (E_RNA) where: Base-Base interactions energy: -364.643 where: short stacking energy: -133.727 Base-Backbone interact. energy: 1.457 local terms energy: -141.527675 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -44.906 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -494.718522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.718522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812467 (E_RNA) where: Base-Base interactions energy: -359.359 where: short stacking energy: -136.846 Base-Backbone interact. energy: -0.745 local terms energy: -134.708789 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -43.498 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -494.039418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.039418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832167 (E_RNA) where: Base-Base interactions energy: -347.799 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.288 local terms energy: -146.744360 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -470.484198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.484198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.272515 (E_RNA) where: Base-Base interactions energy: -354.532 where: short stacking energy: -126.112 Base-Backbone interact. energy: -0.151 local terms energy: -117.958814 where: bonds (distance) C4'-P energy: -7.837 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -562.451583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.616520 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.181 local terms energy: -163.585603 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -556.464532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724868 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.119 local terms energy: -156.271850 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -549.989927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037939 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.020 local terms energy: -160.341846 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.219 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -537.449049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.522120 (E_RNA) where: Base-Base interactions energy: -390.810 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.650 local terms energy: -146.061664 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -532.888971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.888971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.947821 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.436 local terms energy: -152.137018 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -46.939 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -528.749356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.973664 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.038 local terms energy: -153.238880 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -517.143673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.143673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684363 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.213 local terms energy: -140.896481 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -505.132849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.132849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.646720 (E_RNA) where: Base-Base interactions energy: -362.062 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.181 local terms energy: -143.403773 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -45.027 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -498.523169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.523169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.025363 (E_RNA) where: Base-Base interactions energy: -359.535 where: short stacking energy: -141.086 Base-Backbone interact. energy: -0.033 local terms energy: -139.456847 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -490.457643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.457643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.824754 (E_RNA) where: Base-Base interactions energy: -348.714 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.122 local terms energy: -141.988279 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.412 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -564.107543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225873 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.000 local terms energy: -164.649036 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -560.611373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713518 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.419 local terms energy: -165.150108 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.098 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -548.942400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.942400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185072 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.000 local terms energy: -162.127629 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -538.439739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037274 (E_RNA) where: Base-Base interactions energy: -384.605 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.005 local terms energy: -154.427636 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -528.401750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.401750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.446873 (E_RNA) where: Base-Base interactions energy: -385.994 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.597 local terms energy: -142.862092 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -523.791846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.110168 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.010 local terms energy: -150.496421 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -505.624479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.624479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.015927 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.050 local terms energy: -126.872938 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -491.400376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.400376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.641513 (E_RNA) where: Base-Base interactions energy: -355.217 where: short stacking energy: -139.849 Base-Backbone interact. energy: 0.705 local terms energy: -137.128918 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -484.847646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.366518 (E_RNA) where: Base-Base interactions energy: -351.203 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.124 local terms energy: -134.038673 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -489.663313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.663313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.829795 (E_RNA) where: Base-Base interactions energy: -351.098 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.929 local terms energy: -137.801985 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -43.938 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -561.642958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090388 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.023 local terms energy: -155.708248 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -563.047603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149230 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.081 local terms energy: -169.367811 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -52.196 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -542.736940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.736940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292187 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.041 local terms energy: -154.860627 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.458 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -534.112673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.112673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.469538 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.005 local terms energy: -152.812734 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -531.654129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.654129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096679 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.001 local terms energy: -159.324209 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -527.969574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.969574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047921 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.016 local terms energy: -150.100100 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -480.826805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.826805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.247386 (E_RNA) where: Base-Base interactions energy: -348.341 where: short stacking energy: -129.585 Base-Backbone interact. energy: 2.710 local terms energy: -135.615724 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -502.927890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.175658 (E_RNA) where: Base-Base interactions energy: -362.704 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.173 local terms energy: -141.912607 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -465.630536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.630536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.730994 (E_RNA) where: Base-Base interactions energy: -345.936 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.053 local terms energy: -120.741825 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -483.406426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.406426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.212040 (E_RNA) where: Base-Base interactions energy: -344.692 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.095 local terms energy: -139.424987 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -560.612349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.647783 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.870 local terms energy: -163.273892 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.403 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -560.660892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.791984 (E_RNA) where: Base-Base interactions energy: -409.852 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.002 local terms energy: -150.938127 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -534.969787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.461615 (E_RNA) where: Base-Base interactions energy: -389.434 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.035 local terms energy: -145.992765 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -528.474827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.854322 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.001 local terms energy: -139.189937 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -537.357266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.711041 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.157 local terms energy: -159.586447 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -495.847923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.321702 (E_RNA) where: Base-Base interactions energy: -355.515 where: short stacking energy: -131.698 Base-Backbone interact. energy: 0.068 local terms energy: -140.874575 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -515.559935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847451 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.033 local terms energy: -148.156707 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -46.599 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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -479.082652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.082652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.648452 (E_RNA) where: Base-Base interactions energy: -351.352 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.119 local terms energy: -128.177619 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -36.993 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -491.233608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.233608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.607774 (E_RNA) where: Base-Base interactions energy: -353.400 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.129 local terms energy: -138.079069 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -479.722280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.595082 (E_RNA) where: Base-Base interactions energy: -338.056 where: short stacking energy: -128.330 Base-Backbone interact. energy: -0.508 local terms energy: -142.030282 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -562.771818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.771818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.887921 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.003 local terms energy: -166.397934 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -50.402 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -556.993932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203173 (E_RNA) where: Base-Base interactions energy: -393.615 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.042 local terms energy: -163.841645 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -538.572648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.572648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.082627 (E_RNA) where: Base-Base interactions energy: -393.561 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.049 local terms energy: -145.473371 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -46.517 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -527.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.004043 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.034 local terms energy: -148.046176 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -43.850 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -534.113381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.113381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440977 (E_RNA) where: Base-Base interactions energy: -382.395 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.002 local terms energy: -152.618353 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -499.777901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.777901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.554834 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -137.666 Base-Backbone interact. energy: 5.945 local terms energy: -138.689737 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -46.840 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -508.166542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.166542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.769320 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.046 local terms energy: -136.943033 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -520.728726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.970825 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -138.422 Base-Backbone interact. energy: 0.368 local terms energy: -143.878092 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -513.147678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.147678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941043 (E_RNA) where: Base-Base interactions energy: -373.415 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.470 local terms energy: -140.056600 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -493.480744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.480744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108628 (E_RNA) where: Base-Base interactions energy: -362.916 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.643 local terms energy: -132.047768 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -559.724963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.724963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108196 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.042 local terms energy: -162.494021 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -562.107463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380496 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.259 local terms energy: -158.768083 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -542.906656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.906656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.249142 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.039 local terms energy: -152.387987 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -531.870062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.870062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153369 (E_RNA) where: Base-Base interactions energy: -383.010 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.001 local terms energy: -149.142066 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -44.549 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: 273 Temperature: 1.100000 Total energy: -526.769460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.769460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.870777 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.138 local terms energy: -147.329608 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -522.794505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.794505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.078634 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.003 local terms energy: -148.885149 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -510.728657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.728657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.460622 (E_RNA) where: Base-Base interactions energy: -372.140 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.130 local terms energy: -139.190294 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -44.635 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -510.132077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.132077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.426889 (E_RNA) where: Base-Base interactions energy: -369.149 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.003 local terms energy: -141.274779 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -480.232467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.638934 (E_RNA) where: Base-Base interactions energy: -350.684 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.019 local terms energy: -129.936317 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -492.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.192306 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -134.785 Base-Backbone interact. energy: 0.208 local terms energy: -138.290716 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -554.686145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877119 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.095 local terms energy: -158.619863 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -560.075206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395631 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.547 local terms energy: -154.710235 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -541.990408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309169 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.208 local terms energy: -156.327622 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -533.703054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.703054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.064058 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.056 local terms energy: -151.413239 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -536.353007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721032 (E_RNA) where: Base-Base interactions energy: -379.342 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.324 local terms energy: -157.054902 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.348 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -524.358876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.358876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.644432 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -139.816 Base-Backbone interact. energy: -0.004 local terms energy: -147.158414 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -526.411828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.734758 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.005 local terms energy: -148.230389 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -487.118344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.118344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.667832 (E_RNA) where: Base-Base interactions energy: -356.544 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.286 local terms energy: -130.837031 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -44.494 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: 274 Temperature: 1.300000 Total energy: -502.550779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.550779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845120 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -138.568 Base-Backbone interact. energy: 0.033 local terms energy: -138.599259 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -486.689449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.944142 (E_RNA) where: Base-Base interactions energy: -368.989 where: short stacking energy: -146.714 Base-Backbone interact. energy: 1.788 local terms energy: -120.997042 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -564.877469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145997 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.447 local terms energy: -158.889469 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -550.702950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806214 (E_RNA) where: Base-Base interactions energy: -392.911 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.211 local terms energy: -157.684474 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -538.178882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.702245 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.215 local terms energy: -145.617160 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -43.699 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -530.466264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.466264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.968955 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.033 local terms energy: -151.930248 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -45.218 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -525.508960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761813 (E_RNA) where: Base-Base interactions energy: -385.333 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.061 local terms energy: -140.368145 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -530.687743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.687743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.024922 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -145.952 Base-Backbone interact. energy: 0.583 local terms energy: -156.371092 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.565 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -520.040498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.639653 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -138.691 Base-Backbone interact. energy: -0.006 local terms energy: -154.224669 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -486.958319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.594466 (E_RNA) where: Base-Base interactions energy: -350.588 where: short stacking energy: -130.935 Base-Backbone interact. energy: -0.254 local terms energy: -137.300788 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -492.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.998337 (E_RNA) where: Base-Base interactions energy: -357.539 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.401 local terms energy: -135.058530 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -495.858294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.858294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.378812 (E_RNA) where: Base-Base interactions energy: -349.211 where: short stacking energy: -137.191 Base-Backbone interact. energy: 0.004 local terms energy: -147.171507 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -555.387183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558253 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.154 local terms energy: -161.013896 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -45.511 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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -546.261602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.261602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345424 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.003 local terms energy: -155.856877 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -550.603553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025360 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.652 local terms energy: -156.847174 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -535.193327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.193327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.531077 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.005 local terms energy: -153.024643 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -44.589 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -534.313799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.313799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.033451 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.281 local terms energy: -153.604099 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -520.192592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493323 (E_RNA) where: Base-Base interactions energy: -372.873 where: short stacking energy: -141.234 Base-Backbone interact. energy: 1.752 local terms energy: -149.372922 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -510.964507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.964507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.388365 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.003 local terms energy: -143.038624 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -515.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.823176 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -140.543 Base-Backbone interact. energy: 0.629 local terms energy: -141.131464 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -503.942234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.942234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309661 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.045 local terms energy: -139.997031 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -46.447 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -481.503714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.503714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.276985 (E_RNA) where: Base-Base interactions energy: -342.973 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.008 local terms energy: -140.511976 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -569.804424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887663 (E_RNA) where: Base-Base interactions energy: -408.054 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.017 local terms energy: -162.251382 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -565.659629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926354 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.016 local terms energy: -168.016817 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.514 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -547.749956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040334 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.091 local terms energy: -161.566032 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -551.846315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.949039 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.240 local terms energy: -167.212556 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.370 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -537.411600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.411600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.783166 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.006 local terms energy: -156.077986 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -515.060895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.060895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.545220 (E_RNA) where: Base-Base interactions energy: -370.274 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.831 local terms energy: -144.496750 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -526.102053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.102053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.530274 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.505 local terms energy: -147.658231 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.890 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -522.421424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.421424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.112329 (E_RNA) where: Base-Base interactions energy: -367.063 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.247 local terms energy: -155.802768 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -511.421196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216753 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.002 local terms energy: -149.915981 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -504.455236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.455236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.737785 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.005 local terms energy: -139.720617 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -563.624884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840552 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.001 local terms energy: -161.478984 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -561.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194479 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.052 local terms energy: -167.423291 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.268 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -557.877947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075513 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.240 local terms energy: -165.040179 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -538.756159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.160291 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.133 local terms energy: -153.723635 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -511.053394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.053394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333752 (E_RNA) where: Base-Base interactions energy: -374.141 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.198 local terms energy: -139.625491 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -531.332978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.332978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666756 (E_RNA) where: Base-Base interactions energy: -384.660 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.078 local terms energy: -146.929481 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -44.901 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -515.717217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.717217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.225574 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.001 local terms energy: -137.079091 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.508 (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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -508.124281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.124281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.261044 (E_RNA) where: Base-Base interactions energy: -363.278 where: short stacking energy: -138.037 Base-Backbone interact. energy: -0.242 local terms energy: -146.113697 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -497.111157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.111157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.684841 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.239 local terms energy: -138.591970 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -480.505340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.505340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.917696 (E_RNA) where: Base-Base interactions energy: -346.149 where: short stacking energy: -124.869 Base-Backbone interact. energy: -0.253 local terms energy: -134.570417 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.412 (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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -561.322730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623179 (E_RNA) where: Base-Base interactions energy: -394.989 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.335 local terms energy: -166.299181 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.494 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -556.777861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290708 (E_RNA) where: Base-Base interactions energy: -397.262 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.576 local terms energy: -159.451948 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -557.345034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.345034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875038 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -154.305 Base-Backbone interact. energy: 0.352 local terms energy: -163.273182 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -47.591 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -535.102174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.102174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233292 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -148.791 Base-Backbone interact. energy: 0.142 local terms energy: -158.310706 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -535.431904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.431904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.760614 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.161 local terms energy: -146.936670 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -530.301309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.301309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.817484 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.063 local terms energy: -150.955369 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.948 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -507.170340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.393137 (E_RNA) where: Base-Base interactions energy: -361.482 where: short stacking energy: -136.510 Base-Backbone interact. energy: 0.666 local terms energy: -146.577131 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -42.207 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: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -498.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821429 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.527 local terms energy: -142.494603 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -40.325 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -482.920419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422964 (E_RNA) where: Base-Base interactions energy: -354.966 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.074 local terms energy: -129.500751 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -463.484609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.484609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488121 (E_RNA) where: Base-Base interactions energy: -338.690 where: short stacking energy: -128.341 Base-Backbone interact. energy: -0.612 local terms energy: -127.212923 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -561.484102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.484102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584624 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.239 local terms energy: -154.468172 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -556.827091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.827091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.149216 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.004 local terms energy: -167.586208 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -542.669125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.669125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.063397 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.166 local terms energy: -158.840633 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.495 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -521.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224791 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.115 local terms energy: -149.152503 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -530.947796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.947796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.393069 (E_RNA) where: Base-Base interactions energy: -380.330 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.502 local terms energy: -152.643499 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -517.966120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.966120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.099934 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.048 local terms energy: -147.866262 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -496.937758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.937758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.439478 (E_RNA) where: Base-Base interactions energy: -365.549 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.450 local terms energy: -133.055177 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -492.586220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.586220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142434 (E_RNA) where: Base-Base interactions energy: -357.586 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.155 local terms energy: -135.401668 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -42.991 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: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -500.737597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.011945 (E_RNA) where: Base-Base interactions energy: -370.871 where: short stacking energy: -141.350 Base-Backbone interact. energy: 0.559 local terms energy: -130.972560 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -486.467956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.467956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.871865 (E_RNA) where: Base-Base interactions energy: -358.808 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.001 local terms energy: -128.063541 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -45.037 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: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -555.933956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.933956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108503 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.081 local terms energy: -164.546830 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -46.427 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: 281 Temperature: 0.950000 Total energy: -561.463336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007509 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.222 local terms energy: -166.781138 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.478 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -547.674795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787504 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.083 local terms energy: -155.217546 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.842 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -533.843353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.843353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.180241 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.256 local terms energy: -146.297805 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -530.112012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.112012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.380498 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.005 local terms energy: -142.336741 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -514.274881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.274881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.744815 (E_RNA) where: Base-Base interactions energy: -369.086 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.004 local terms energy: -145.852644 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -513.212697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.212697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.626302 (E_RNA) where: Base-Base interactions energy: -377.817 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.044 local terms energy: -135.764773 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -508.786383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.523547 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.010 local terms energy: -132.673241 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -472.298372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.298372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.466185 (E_RNA) where: Base-Base interactions energy: -344.621 where: short stacking energy: -128.532 Base-Backbone interact. energy: -0.048 local terms energy: -127.797381 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -486.673309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.673309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108979 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.121 local terms energy: -135.655125 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -555.391517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772098 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.004 local terms energy: -160.093299 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -546.941383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.941383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105200 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.396 local terms energy: -156.596114 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -547.130479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.130479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.348411 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.009 local terms energy: -155.299335 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -564.753364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.808145 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.006 local terms energy: -166.477161 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -522.493087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.493087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.649185 (E_RNA) where: Base-Base interactions energy: -377.365 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.034 local terms energy: -146.980524 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -519.314245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.314245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.846674 (E_RNA) where: Base-Base interactions energy: -377.081 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.062 local terms energy: -144.257022 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.532 (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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -527.643829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.643829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859776 (E_RNA) where: Base-Base interactions energy: -379.749 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.001 local terms energy: -148.109225 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -517.513800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.513800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692540 (E_RNA) where: Base-Base interactions energy: -369.991 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.012 local terms energy: -147.689366 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -44.064 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -491.740835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.740835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.068637 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.015 local terms energy: -123.492446 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -40.447 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: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -486.128666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.128666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812925 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.094 local terms energy: -137.154473 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -563.037360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137494 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.158 local terms energy: -166.111634 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.510 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -550.659074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.303484 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.019 local terms energy: -159.043798 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -543.259273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.259273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007767 (E_RNA) where: Base-Base interactions energy: -390.656 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.022 local terms energy: -153.521776 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -551.072927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343454 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.288 local terms energy: -156.724131 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -527.823618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.823618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.196906 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.129 local terms energy: -156.260773 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -46.990 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: 283 Temperature: 1.150000 Total energy: -529.997531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.102503 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.001 local terms energy: -152.306503 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -44.782 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: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -502.224847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.224847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439748 (E_RNA) where: Base-Base interactions energy: -365.197 where: short stacking energy: -137.650 Base-Backbone interact. energy: -0.751 local terms energy: -136.580315 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -506.463107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.463107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641699 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.031 local terms energy: -140.971948 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -493.468121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.468121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603310 (E_RNA) where: Base-Base interactions energy: -369.010 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.069 local terms energy: -124.524457 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -489.468901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.468901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.710992 (E_RNA) where: Base-Base interactions energy: -362.372 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.123 local terms energy: -127.216108 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -549.441831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.536813 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.224 local terms energy: -154.444294 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -542.184326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.184326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.752769 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.220 local terms energy: -146.068715 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -552.979156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.979156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013123 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.601 local terms energy: -160.318189 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -547.632337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.883874 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.003 local terms energy: -157.449008 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -543.948956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278713 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.576 local terms energy: -147.106045 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -513.197089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.197089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.709233 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -141.304 Base-Backbone interact. energy: 0.504 local terms energy: -136.183358 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -515.296955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.296955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.982043 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.076 local terms energy: -143.467477 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -509.673653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.673653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.690469 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -144.050 Base-Backbone interact. energy: 0.057 local terms energy: -142.569836 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -47.985 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -490.316545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.316545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.558903 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.253 local terms energy: -133.992743 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -40.935 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -493.481350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.481350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.689198 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -144.582 Base-Backbone interact. energy: -0.005 local terms energy: -118.272117 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -550.220829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283095 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.067 local terms energy: -156.766241 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -555.554699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.750431 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.480 local terms energy: -170.324569 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -542.348593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.560617 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.047 local terms energy: -149.067357 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -531.100902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.100902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937633 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.001 local terms energy: -153.252282 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -44.513 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: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -536.263419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890726 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.000 local terms energy: -158.750656 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -515.304334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.304334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.680104 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.006 local terms energy: -145.773978 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -40.804 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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -509.534489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.534489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.944718 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.004 local terms energy: -141.276765 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -487.182353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.182353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.828642 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -139.769 Base-Backbone interact. energy: 7.596 local terms energy: -138.101420 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -495.268709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.268709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.912447 (E_RNA) where: Base-Base interactions energy: -356.548 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.003 local terms energy: -139.361126 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -44.011 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -478.024938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.024938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.600164 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.002 local terms energy: -137.348997 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -557.689509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.765238 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.107 local terms energy: -166.255075 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.964 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -542.959471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.959471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.053565 (E_RNA) where: Base-Base interactions energy: -389.701 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.371 local terms energy: -152.982003 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -543.996647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.996647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439409 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.042 local terms energy: -158.629331 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -523.760329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.760329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.044407 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.193 local terms energy: -150.140600 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -539.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.689754 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.323 local terms energy: -145.520165 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -47.609 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -517.403232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.403232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.599184 (E_RNA) where: Base-Base interactions energy: -372.820 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.082 local terms energy: -144.697322 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -494.895766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.895766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.103527 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -131.985 Base-Backbone interact. energy: -0.086 local terms energy: -137.920338 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -39.914 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -512.923723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.923723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.459853 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.004 local terms energy: -139.377532 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -501.170125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.170125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.356211 (E_RNA) where: Base-Base interactions energy: -355.589 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.004 local terms energy: -147.777226 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -472.104977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.104977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.594772 (E_RNA) where: Base-Base interactions energy: -342.321 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.117 local terms energy: -130.156300 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -559.423976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.423976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.595269 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.172 local terms energy: -161.311490 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -555.485889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896237 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.002 local terms energy: -160.303827 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -49.712 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -550.592637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791648 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.002 local terms energy: -152.470438 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -543.471154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.471154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718392 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -149.404 Base-Backbone interact. energy: -0.000 local terms energy: -160.643598 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.902 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -527.000427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.000427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.498445 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -147.296 Base-Backbone interact. energy: 0.021 local terms energy: -144.266275 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -42.935 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: 287 Temperature: 1.150000 Total energy: -510.274254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.274254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.760902 (E_RNA) where: Base-Base interactions energy: -363.724 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.219 local terms energy: -146.818246 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -495.542491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.542491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.826810 (E_RNA) where: Base-Base interactions energy: -359.641 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.009 local terms energy: -136.176290 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -46.354 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -507.240271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.240271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.585721 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.024 local terms energy: -137.692012 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -44.729 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -506.650669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.650669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.692623 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.928 local terms energy: -136.721790 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -469.108545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.108545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.023455 (E_RNA) where: Base-Base interactions energy: -345.335 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.065 local terms energy: -125.623536 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -558.754716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.754716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882612 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.237 local terms energy: -159.085062 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -558.703457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.703457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140551 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.625 local terms energy: -161.169136 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -551.730168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.942171 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.002 local terms energy: -154.142675 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -530.209474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.209474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.380428 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.021 local terms energy: -151.321576 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -526.728200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094323 (E_RNA) where: Base-Base interactions energy: -384.350 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.226 local terms energy: -142.518536 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -506.795949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.795949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.634072 (E_RNA) where: Base-Base interactions energy: -360.788 where: short stacking energy: -143.163 Base-Backbone interact. energy: 0.428 local terms energy: -147.274111 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -46.512 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -510.153136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.153136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756902 (E_RNA) where: Base-Base interactions energy: -364.180 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.118 local terms energy: -146.459057 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -43.165 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -524.081210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.081210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.670463 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.084 local terms energy: -154.097012 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -467.040171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.040171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.077654 (E_RNA) where: Base-Base interactions energy: -346.950 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.489 local terms energy: -122.638587 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -478.857538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.857538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.882880 (E_RNA) where: Base-Base interactions energy: -354.455 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.345 local terms energy: -125.083005 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -565.310141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541392 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.346 local terms energy: -161.176184 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.373 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -560.003883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068662 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.008 local terms energy: -163.583214 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -535.829916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151997 (E_RNA) where: Base-Base interactions energy: -381.994 where: short stacking energy: -151.052 Base-Backbone interact. energy: 0.669 local terms energy: -154.826499 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -543.868208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.868208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974655 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.001 local terms energy: -151.282648 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.732 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -523.191598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.191598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.157604 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -145.932 Base-Backbone interact. energy: 0.078 local terms energy: -154.255719 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -539.034016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659410 (E_RNA) where: Base-Base interactions energy: -383.298 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.700 local terms energy: -155.660671 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -507.895515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097184 (E_RNA) where: Base-Base interactions energy: -361.152 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.057 local terms energy: -146.888462 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -508.824187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.824187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965587 (E_RNA) where: Base-Base interactions energy: -364.472 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.015 local terms energy: -144.478060 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -46.014 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -452.905156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.905156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.459775 (E_RNA) where: Base-Base interactions energy: -323.223 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.671 local terms energy: -131.566272 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -477.044360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.044360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713482 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -125.284 Base-Backbone interact. energy: 2.440 local terms energy: -146.058111 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -561.461423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722143 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.077 local terms energy: -153.459913 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -563.228954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407526 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.091 local terms energy: -162.288094 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -538.186836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.186836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528748 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.001 local terms energy: -153.845377 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -536.477324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665943 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.003 local terms energy: -145.357016 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -536.658571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.658571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.749701 (E_RNA) where: Base-Base interactions energy: -379.745 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.005 local terms energy: -157.000057 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -511.943908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.943908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.260045 (E_RNA) where: Base-Base interactions energy: -367.400 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.160 local terms energy: -144.700067 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -48.461 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -500.948177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.948177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.666037 (E_RNA) where: Base-Base interactions energy: -356.546 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.034 local terms energy: -145.086431 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -45.491 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -483.460864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.460864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.849694 (E_RNA) where: Base-Base interactions energy: -345.523 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.723 local terms energy: -137.603561 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -481.889826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.275602 (E_RNA) where: Base-Base interactions energy: -343.593 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.033 local terms energy: -138.650270 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -41.159 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -452.461966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.461966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.686719 (E_RNA) where: Base-Base interactions energy: -333.457 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.113 local terms energy: -121.117495 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -560.504976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375842 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.129 local terms energy: -167.341026 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -569.590530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834758 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.003 local terms energy: -163.595357 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -536.954528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.954528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070552 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.064 local terms energy: -152.319972 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -548.433634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.756900 (E_RNA) where: Base-Base interactions energy: -390.437 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.001 local terms energy: -158.370486 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -542.827925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.191359 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.002 local terms energy: -155.785874 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -50.349 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -506.469880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.469880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.989622 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.070 local terms energy: -145.735966 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -513.159702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.159702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.452159 (E_RNA) where: Base-Base interactions energy: -368.955 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.252 local terms energy: -144.408685 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -503.212922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980061 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -134.399 Base-Backbone interact. energy: -0.083 local terms energy: -142.565673 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -501.900034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.900034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.473088 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.043 local terms energy: -136.924984 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -462.299665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.299665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.114361 (E_RNA) where: Base-Base interactions energy: -335.069 where: short stacking energy: -124.697 Base-Backbone interact. energy: 0.185 local terms energy: -129.230078 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -570.211144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304872 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.286 local terms energy: -170.663329 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -559.117948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.117948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420632 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.002 local terms energy: -167.416820 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -538.803751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.803751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.189078 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.569 local terms energy: -152.009285 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -540.434280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.434280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.784870 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.001 local terms energy: -141.741848 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -520.698998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.698998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.984093 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.008 local terms energy: -146.593303 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -521.362738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725477 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.013 local terms energy: -145.642965 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -507.265764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.265764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995528 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.006 local terms energy: -142.379547 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -489.982574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.362363 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.594 local terms energy: -123.909259 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -466.135064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.135064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.991082 (E_RNA) where: Base-Base interactions energy: -349.309 where: short stacking energy: -133.450 Base-Backbone interact. energy: -0.446 local terms energy: -118.236534 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -36.201 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: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -488.862815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.862815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.650144 (E_RNA) where: Base-Base interactions energy: -348.814 where: short stacking energy: -135.417 Base-Backbone interact. energy: 0.108 local terms energy: -140.944077 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -564.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779182 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.021 local terms energy: -162.632384 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -561.970901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.970901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196156 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.001 local terms energy: -154.624938 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.095 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -564.421417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482267 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.001 local terms energy: -165.514479 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -536.768665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.768665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.179062 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.181 local terms energy: -148.393402 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -515.713911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.713911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.834593 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.354 local terms energy: -148.056482 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -41.570 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: 293 Temperature: 1.150000 Total energy: -527.543971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.543971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.735442 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.001 local terms energy: -156.111210 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -515.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.433072 (E_RNA) where: Base-Base interactions energy: -370.215 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.515 local terms energy: -145.702295 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -489.504322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.504322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.669754 (E_RNA) where: Base-Base interactions energy: -348.156 where: short stacking energy: -127.237 Base-Backbone interact. energy: -0.123 local terms energy: -142.162448 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -467.387036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.387036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.734622 (E_RNA) where: Base-Base interactions energy: -345.335 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.324 local terms energy: -127.076189 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -494.517517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.517517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931865 (E_RNA) where: Base-Base interactions energy: -353.985 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.428 local terms energy: -140.518227 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.406 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: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -571.629390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646294 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.002 local terms energy: -163.080619 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.684 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -553.004825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.242577 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.380 local terms energy: -144.698194 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -47.323 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -552.855292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.855292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274037 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.003 local terms energy: -154.208242 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -524.952463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.952463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394923 (E_RNA) where: Base-Base interactions energy: -378.828 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.157 local terms energy: -146.409820 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -518.019621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.019621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.497124 (E_RNA) where: Base-Base interactions energy: -378.694 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.009 local terms energy: -139.794459 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -528.747057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.747057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996599 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.008 local terms energy: -151.993266 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -518.626771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.626771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.076163 (E_RNA) where: Base-Base interactions energy: -377.260 where: short stacking energy: -149.374 Base-Backbone interact. energy: 0.338 local terms energy: -143.204195 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -489.316784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.316784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976022 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.324 local terms energy: -132.715778 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -42.535 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: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -497.668108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.996977 (E_RNA) where: Base-Base interactions energy: -361.317 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.007 local terms energy: -136.673862 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -484.891330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.891330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.174083 (E_RNA) where: Base-Base interactions energy: -362.844 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.067 local terms energy: -122.262646 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -566.885877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.885877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963610 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -156.920 Base-Backbone interact. energy: 2.087 local terms energy: -170.500283 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -543.529704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.529704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.907985 (E_RNA) where: Base-Base interactions energy: -387.781 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.088 local terms energy: -157.713021 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -542.381051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782489 (E_RNA) where: Base-Base interactions energy: -384.485 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.480 local terms energy: -157.818224 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -542.300429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.300429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434891 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.001 local terms energy: -146.247586 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -522.620530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.620530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993869 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.120 local terms energy: -144.390333 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.200 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -526.727247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053059 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.212 local terms energy: -147.574108 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -505.528104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.528104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.716148 (E_RNA) where: Base-Base interactions energy: -364.965 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.065 local terms energy: -140.686054 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -504.173611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.173611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.654559 (E_RNA) where: Base-Base interactions energy: -361.049 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.225 local terms energy: -143.380507 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -495.174839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.174839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.718251 (E_RNA) where: Base-Base interactions energy: -363.025 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.008 local terms energy: -134.327817 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -474.503388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.503388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.839558 (E_RNA) where: Base-Base interactions energy: -347.353 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.052 local terms energy: -127.434218 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -45.161 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: 296 Temperature: 0.900000 Total energy: -562.885552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009860 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.002 local terms energy: -165.704282 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.233 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -547.248110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365465 (E_RNA) where: Base-Base interactions energy: -386.367 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.008 local terms energy: -161.101066 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -534.894498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.095869 (E_RNA) where: Base-Base interactions energy: -383.030 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.043 local terms energy: -152.023440 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -541.855488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.855488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434224 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.291 local terms energy: -154.909936 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -531.706760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.706760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.833329 (E_RNA) where: Base-Base interactions energy: -381.598 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.207 local terms energy: -150.848744 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -526.149917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.149917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.366149 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.008 local terms energy: -146.974130 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -495.681030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.681030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.223662 (E_RNA) where: Base-Base interactions energy: -351.444 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.206 local terms energy: -146.659237 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -509.480696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.480696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.865395 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.073 local terms energy: -144.992074 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -490.837312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.409188 (E_RNA) where: Base-Base interactions energy: -345.174 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.314 local terms energy: -145.920658 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -504.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.118567 (E_RNA) where: Base-Base interactions energy: -365.198 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.038 local terms energy: -139.882192 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -563.103850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179649 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.002 local terms energy: -166.762571 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -52.905 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -551.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.354245 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.076 local terms energy: -156.494071 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -542.869438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.869438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358791 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.231 local terms energy: -150.923224 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.489 (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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -537.658086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.658086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.785992 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.587 local terms energy: -145.757953 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -542.298261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.298261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589353 (E_RNA) where: Base-Base interactions energy: -389.146 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.590 local terms energy: -153.528861 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.291 (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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -511.887147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.105009 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.018 local terms energy: -135.649936 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -509.501589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.501589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078522 (E_RNA) where: Base-Base interactions energy: -366.756 where: short stacking energy: -133.576 Base-Backbone interact. energy: -0.248 local terms energy: -143.073984 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -501.431360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.983115 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.157 local terms energy: -137.602890 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -42.459 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: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -486.451776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.961144 (E_RNA) where: Base-Base interactions energy: -355.442 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.029 local terms energy: -135.868908 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -482.431562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.431562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.684352 (E_RNA) where: Base-Base interactions energy: -335.828 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.001 local terms energy: -146.855542 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -42.297 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -570.453910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.635113 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.035 local terms energy: -162.663756 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.189 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -548.825607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.825607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952009 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.083 local terms energy: -154.973198 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -551.611536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715697 (E_RNA) where: Base-Base interactions energy: -399.752 where: short stacking energy: -153.976 Base-Backbone interact. energy: -0.337 local terms energy: -151.625841 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -533.574382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.574382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.723549 (E_RNA) where: Base-Base interactions energy: -388.810 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.239 local terms energy: -145.136522 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -540.609081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.384672 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.003 local terms energy: -162.732812 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -512.528425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.528425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168063 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.008 local terms energy: -132.596173 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -515.211367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.211367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489146 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.173 local terms energy: -138.698525 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -489.338549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.338549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668440 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.189 local terms energy: -132.013552 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -487.087798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.087798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.152953 (E_RNA) where: Base-Base interactions energy: -355.957 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.011 local terms energy: -133.401050 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -456.300750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.300750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.730183 (E_RNA) where: Base-Base interactions energy: -340.121 where: short stacking energy: -130.112 Base-Backbone interact. energy: -0.037 local terms energy: -118.820346 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -574.205507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279285 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.001 local terms energy: -167.397006 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -554.342209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407661 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.004 local terms energy: -157.282246 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -541.913672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.913672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.689815 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -149.562 Base-Backbone interact. energy: -0.082 local terms energy: -166.140945 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -534.677961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.677961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.788743 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.017 local terms energy: -152.612269 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -51.771 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -534.222132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.222132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.447360 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.130 local terms energy: -155.155919 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -44.727 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -518.763948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.184020 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.440 local terms energy: -131.167757 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -503.916058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.916058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083549 (E_RNA) where: Base-Base interactions energy: -368.510 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.014 local terms energy: -135.559477 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -45.088 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -508.892835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.892835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.248308 (E_RNA) where: Base-Base interactions energy: -366.652 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.043 local terms energy: -142.553869 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -471.803407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.803407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.291388 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.159 local terms energy: -132.877112 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -464.483049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.483049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.143515 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.003 local terms energy: -128.403755 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -42.749 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -564.394341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524725 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.002 local terms energy: -163.102897 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -558.749529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.749529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122379 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.068427 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -547.756080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987565 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.765 local terms energy: -154.648967 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -527.316920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.316920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.142867 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.605 local terms energy: -145.873251 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -530.061026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.061026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492177 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.335 local terms energy: -141.650445 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -508.628399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.847311 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -138.654 Base-Backbone interact. energy: -1.964 local terms energy: -140.076468 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -40.276 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -519.930221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.930221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.261161 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.164 local terms energy: -147.107909 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -506.542052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.542052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.167246 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.616 local terms energy: -135.056852 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -477.681369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.681369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062754 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -128.758 Base-Backbone interact. energy: 2.171 local terms energy: -123.171988 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -38.537 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -479.640704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.640704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.495985 (E_RNA) where: Base-Base interactions energy: -349.895 where: short stacking energy: -134.359 Base-Backbone interact. energy: -0.410 local terms energy: -131.171029 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -580.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620748 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.321 local terms energy: -172.298138 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -556.290515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.290515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705478 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.013 local terms energy: -166.353869 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -555.733770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.733770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855768 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.281 local terms energy: -158.397377 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -532.761376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.827406 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.013 local terms energy: -151.035741 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.410 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -539.517209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.517209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529070 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.174 local terms energy: -148.293217 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -525.235719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379935 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -145.028 Base-Backbone interact. energy: 0.533 local terms energy: -151.604065 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -515.908274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.908274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.322880 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.130 local terms energy: -148.109423 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -45.903 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -498.124866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.124866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.093359 (E_RNA) where: Base-Base interactions energy: -354.792 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.002 local terms energy: -144.299064 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -480.163786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.163786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.329360 (E_RNA) where: Base-Base interactions energy: -361.063 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.006 local terms energy: -119.260464 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -467.105109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.105109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.798034 (E_RNA) where: Base-Base interactions energy: -339.018 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.173 local terms energy: -130.067278 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -572.233966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.471595 (E_RNA) where: Base-Base interactions energy: -400.636 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.041 local terms energy: -171.794389 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -52.914 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -552.488821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.488821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660261 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.002 local terms energy: -166.872510 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -538.526673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.526673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.649808 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.391 local terms energy: -154.921369 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -537.581856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.725617 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.158428 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -47.833 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -524.682834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.682834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.775108 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.211 local terms energy: -156.903123 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -46.680 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: 302 Temperature: 1.150000 Total energy: -526.309703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.309703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.639701 (E_RNA) where: Base-Base interactions energy: -379.645 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.076 local terms energy: -146.917866 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -505.961802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.961802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.117007 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.447 local terms energy: -134.866387 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -42.664 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -492.689767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.689767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298424 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.129 local terms energy: -128.753478 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -505.740626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.740626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975044 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.486 local terms energy: -137.206734 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -482.353801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.353801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.891741 (E_RNA) where: Base-Base interactions energy: -362.862 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.047 local terms energy: -122.665085 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -565.448716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.567679 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.003 local terms energy: -158.141911 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -544.841882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.214776 (E_RNA) where: Base-Base interactions energy: -382.786 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.004 local terms energy: -162.424882 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -549.045083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269946 (E_RNA) where: Base-Base interactions energy: -392.006 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.007 local terms energy: -157.257288 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -542.608707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.608707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884006 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.001 local terms energy: -150.080218 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -521.626865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.626865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900822 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.233 local terms energy: -143.499756 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -45.503 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -511.302932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.302932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219481 (E_RNA) where: Base-Base interactions energy: -366.918 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.062 local terms energy: -145.499804 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -516.389185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.389185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641587 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.808 local terms energy: -136.649426 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -501.847830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.847830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.182444 (E_RNA) where: Base-Base interactions energy: -364.316 where: short stacking energy: -132.522 Base-Backbone interact. energy: -0.023 local terms energy: -138.167295 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -476.328825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.353475 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.256 local terms energy: -121.065476 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -498.991414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.605252 (E_RNA) where: Base-Base interactions energy: -360.490 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.379 local terms energy: -143.463521 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -562.886843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981980 (E_RNA) where: Base-Base interactions energy: -403.960 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.149 local terms energy: -158.873274 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.696 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: 304 Temperature: 0.950000 Total energy: -549.230582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.400826 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.229 local terms energy: -159.722433 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -47.829 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -549.016108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212180 (E_RNA) where: Base-Base interactions energy: -390.320 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.006 local terms energy: -159.174833 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -539.543314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.543314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.856872 (E_RNA) where: Base-Base interactions energy: -387.457 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.004 local terms energy: -152.395795 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.832 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -533.255675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.427744 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.355 local terms energy: -152.226412 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -523.636324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.636324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.058954 (E_RNA) where: Base-Base interactions energy: -378.333 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.006 local terms energy: -145.719746 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -45.867 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -523.801567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.801567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.138034 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.032 local terms energy: -154.915610 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -494.409688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.409688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995835 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.104 local terms energy: -129.058659 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -491.849033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.234245 (E_RNA) where: Base-Base interactions energy: -355.560 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.076 local terms energy: -136.598620 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -477.877322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.877322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114154 (E_RNA) where: Base-Base interactions energy: -342.451 where: short stacking energy: -133.160 Base-Backbone interact. energy: -0.221 local terms energy: -135.441904 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -40.257 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -568.462975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.462975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558739 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.036 local terms energy: -166.068075 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -555.626055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057193 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.005 local terms energy: -156.950654 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.050 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -533.706944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.242006 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -148.703 Base-Backbone interact. energy: 3.898 local terms energy: -156.764090 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -526.654519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.654519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.888957 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.022 local terms energy: -156.705305 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 3.234 (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: 305 Temperature: 1.100000 Total energy: -521.837207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.837207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.995528 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.032 local terms energy: -143.933458 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -523.217250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.217250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.545022 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.419 local terms energy: -154.699595 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -509.864839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.864839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.472477 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.006 local terms energy: -146.184763 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -46.628 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -509.523720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.523720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.506551 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.021 local terms energy: -135.739703 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -484.705314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.705314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.300255 (E_RNA) where: Base-Base interactions energy: -355.040 where: short stacking energy: -137.832 Base-Backbone interact. energy: 0.802 local terms energy: -133.117912 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -471.898141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.898141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.077506 (E_RNA) where: Base-Base interactions energy: -351.144 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.053 local terms energy: -121.880513 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -564.458033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701110 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -152.132 Base-Backbone interact. energy: 1.691 local terms energy: -170.363128 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -557.430584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.430584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522898 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.005 local terms energy: -154.926028 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.092 (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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -535.236767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.236767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.094521 (E_RNA) where: Base-Base interactions energy: -379.331 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.009 local terms energy: -157.969855 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -533.946662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.946662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.774541 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.079 local terms energy: -151.215413 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -540.238251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.534349 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.005 local terms energy: -152.441405 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -510.524049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.524049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921092 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.070 local terms energy: -140.197475 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -44.664 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -526.658478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.658478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.979728 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.001 local terms energy: -143.962806 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.481 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -512.289904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.784777 (E_RNA) where: Base-Base interactions energy: -368.966 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.186 local terms energy: -143.632301 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -503.235027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.235027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602376 (E_RNA) where: Base-Base interactions energy: -372.855 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.538 local terms energy: -130.562448 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -480.956095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.956095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060412 (E_RNA) where: Base-Base interactions energy: -353.596 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.001 local terms energy: -132.463966 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -559.874668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.969117 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.003 local terms energy: -162.964542 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -549.410111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.657513 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.051 local terms energy: -160.655384 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -541.253289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.065979 (E_RNA) where: Base-Base interactions energy: -387.977 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.002 local terms energy: -154.087240 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -534.642362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.642362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.725412 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.272 local terms energy: -152.085471 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -543.575034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.575034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744067 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.010 local terms energy: -163.158010 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -531.993220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.993220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.449546 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.065 local terms energy: -146.395510 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -47.590 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: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -504.406542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.406542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880166 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.098 local terms energy: -133.272711 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -501.963690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541620 (E_RNA) where: Base-Base interactions energy: -370.042 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.101 local terms energy: -132.715879 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -490.633334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.633334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.325378 (E_RNA) where: Base-Base interactions energy: -362.278 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.003 local terms energy: -129.044441 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -42.201 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -491.493458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.127944 (E_RNA) where: Base-Base interactions energy: -346.015 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.274 local terms energy: -145.839481 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -45.919 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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -553.827511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.827511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.916697 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.003 local terms energy: -164.538462 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -556.105250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494191 (E_RNA) where: Base-Base interactions energy: -395.470 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.035 local terms energy: -161.759759 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -534.375460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.375460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750239 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.708 local terms energy: -151.797148 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -543.693640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.693640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.879001 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.576 local terms energy: -149.036558 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -540.958449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.166827 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.157 local terms energy: -153.656390 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -525.921146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.370353 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.002 local terms energy: -148.374027 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -509.560630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.560630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.875191 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.331 local terms energy: -141.261237 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -505.366715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.948433 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.016 local terms energy: -136.651181 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -495.947453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.947453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.282727 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.044 local terms energy: -133.129049 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -479.308515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.308515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739688 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.396 local terms energy: -114.380525 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -554.597268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.597268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.123927 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.000 local terms energy: -161.631623 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -556.539347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664617 (E_RNA) where: Base-Base interactions energy: -399.266 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.331 local terms energy: -157.067922 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -540.817956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.817956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.935836 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.031 local terms energy: -151.800385 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -45.256 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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -546.435061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910566 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.050 local terms energy: -157.606110 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -48.195 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -521.055443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.055443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.577628 (E_RNA) where: Base-Base interactions energy: -368.456 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.096 local terms energy: -153.026004 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -511.476068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.476068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.233513 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.256 local terms energy: -141.181349 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -527.459879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.459879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.522431 (E_RNA) where: Base-Base interactions energy: -373.064 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.414 local terms energy: -154.043487 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -45.341 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -493.463977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.463977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.087313 (E_RNA) where: Base-Base interactions energy: -355.883 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.030 local terms energy: -138.174913 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -40.140 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: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -499.053929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.493476 (E_RNA) where: Base-Base interactions energy: -353.468 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.007 local terms energy: -146.627163 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -480.717520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.717520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.208643 (E_RNA) where: Base-Base interactions energy: -350.198 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.006 local terms energy: -131.004641 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -570.370246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096603 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.046 local terms energy: -168.920107 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -51.429 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -549.402343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.643495 (E_RNA) where: Base-Base interactions energy: -390.160 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.006 local terms energy: -159.477820 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -540.650187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.122410 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -150.190 Base-Backbone interact. energy: 0.234 local terms energy: -161.900967 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -530.767511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.767511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.128735 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.002 local terms energy: -150.377503 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -508.552341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.552341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.796936 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.136 local terms energy: -145.185833 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -525.497294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.497294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.828398 (E_RNA) where: Base-Base interactions energy: -365.726 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.123 local terms energy: -159.979558 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -45.718 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -524.128475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.128475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.405851 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.002 local terms energy: -143.550252 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -515.697503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.697503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.008319 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.243 local terms energy: -132.376491 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -496.372029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.372029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.649300 (E_RNA) where: Base-Base interactions energy: -357.542 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.011 local terms energy: -140.694929 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -492.220373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.014195 (E_RNA) where: Base-Base interactions energy: -355.044 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.007 local terms energy: -137.962984 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -566.557354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183741 (E_RNA) where: Base-Base interactions energy: -401.542 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.011 local terms energy: -165.630309 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -548.342764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.465408 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.023 local terms energy: -154.355636 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -549.499737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.499737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659276 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.018 local terms energy: -166.416366 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -530.478645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578884 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.073 local terms energy: -156.984800 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -519.691296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.691296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.966244 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -149.577 Base-Backbone interact. energy: 0.557 local terms energy: -146.698469 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -43.729 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: 311 Temperature: 1.150000 Total energy: -545.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548374 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.002 local terms energy: -156.985133 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -522.952329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.952329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169923 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.007 local terms energy: -148.192200 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -506.317845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.317845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.629075 (E_RNA) where: Base-Base interactions energy: -368.067 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.674 local terms energy: -138.391294 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -507.567588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.567588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.794543 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.044 local terms energy: -134.402248 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -45.157 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -473.586100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.586100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.415324 (E_RNA) where: Base-Base interactions energy: -351.570 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.013 local terms energy: -124.162259 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -563.846266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.969773 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.795 local terms energy: -162.672023 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.805 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: 312 Temperature: 0.950000 Total energy: -546.154423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.154423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230856 (E_RNA) where: Base-Base interactions energy: -386.419 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.119 local terms energy: -159.692859 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -50.246 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -541.519580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.519580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.798416 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.012 local terms energy: -154.805635 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -526.205711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.205711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504644 (E_RNA) where: Base-Base interactions energy: -385.726 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.001 local terms energy: -140.777621 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -46.736 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -537.859815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999340 (E_RNA) where: Base-Base interactions energy: -382.835 where: short stacking energy: -139.248 Base-Backbone interact. energy: -0.008 local terms energy: -155.156842 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -531.725353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.725353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.804653 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -155.224 Base-Backbone interact. energy: 4.672 local terms energy: -149.461863 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -514.305362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.305362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.865655 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -146.220 Base-Backbone interact. energy: 5.973 local terms energy: -141.575690 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -527.753884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.753884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151753 (E_RNA) where: Base-Base interactions energy: -379.558 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.003 local terms energy: -148.590653 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -496.872883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.872883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.941001 (E_RNA) where: Base-Base interactions energy: -352.928 where: short stacking energy: -132.598 Base-Backbone interact. energy: -0.001 local terms energy: -145.011919 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 1.068 (S_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: 312 Temperature: 1.350000 Total energy: -472.202448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.202448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.774203 (E_RNA) where: Base-Base interactions energy: -349.492 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.589 local terms energy: -122.693551 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -555.357186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572558 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.002 local terms energy: -153.791335 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -47.241 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -557.603405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.603405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.693808 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.259 local terms energy: -154.668271 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -540.635910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.017690 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.003 local terms energy: -149.974907 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -540.730719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.275306 (E_RNA) where: Base-Base interactions energy: -382.466 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.052 local terms energy: -159.276504 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -529.134222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.368115 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.001 local terms energy: -160.042142 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -44.977 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -538.819485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.819485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.189338 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -151.875 Base-Backbone interact. energy: -0.031 local terms energy: -151.966011 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -46.698 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -503.589023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.721093 (E_RNA) where: Base-Base interactions energy: -361.226 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.033 local terms energy: -149.460871 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -514.940600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.940600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.194139 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -140.101 Base-Backbone interact. energy: 0.097 local terms energy: -146.981165 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -467.276798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.276798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.234889 (E_RNA) where: Base-Base interactions energy: -345.541 where: short stacking energy: -132.083 Base-Backbone interact. energy: -0.031 local terms energy: -124.663118 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -472.983629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.983629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.037260 (E_RNA) where: Base-Base interactions energy: -342.438 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.659 local terms energy: -131.021117 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -571.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.745053 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.001 local terms energy: -168.899060 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -561.411454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675021 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.012 local terms energy: -163.063899 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -546.902837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.232984 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.595 local terms energy: -164.195443 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.397 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -527.437140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.437140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726064 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.027 local terms energy: -146.727160 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -47.124 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -529.463508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.982874 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.006 local terms energy: -151.160423 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -522.461115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.461115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.815101 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.004 local terms energy: -142.876031 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -45.655 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -522.220930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.696052 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.044 local terms energy: -148.274092 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -485.714983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.714983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.944350 (E_RNA) where: Base-Base interactions energy: -359.114 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.007 local terms energy: -127.683169 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -484.163468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.816562 (E_RNA) where: Base-Base interactions energy: -355.203 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.062 local terms energy: -129.551414 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -475.542418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.542418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.085504 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.159 local terms energy: -135.122380 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -38.109 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -563.866895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093713 (E_RNA) where: Base-Base interactions energy: -399.354 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.005 local terms energy: -164.775790 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -562.444648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509031 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.004 local terms energy: -166.581885 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -543.899143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027834 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.007 local terms energy: -155.642219 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.626 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: 315 Temperature: 1.050000 Total energy: -537.331375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706772 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.250 local terms energy: -151.507435 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -528.377297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830534 (E_RNA) where: Base-Base interactions energy: -374.752 where: short stacking energy: -145.372 Base-Backbone interact. energy: -0.582 local terms energy: -153.496764 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -517.341513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.341513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521647 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.283 local terms energy: -133.140077 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -44.986 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -520.592972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.592972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.092285 (E_RNA) where: Base-Base interactions energy: -376.121 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.230 local terms energy: -145.113425 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -507.030653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.030653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.765049 (E_RNA) where: Base-Base interactions energy: -357.154 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.082 local terms energy: -150.746525 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -510.071711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.071711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.394814 (E_RNA) where: Base-Base interactions energy: -359.277 where: short stacking energy: -140.235 Base-Backbone interact. energy: -0.005 local terms energy: -151.113662 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -498.574872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.574872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.121054 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.432 local terms energy: -138.342826 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -567.313523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388427 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.001 local terms energy: -164.397265 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -554.492043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.492043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833106 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.003 local terms energy: -160.570438 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -546.437202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.437202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.668001 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.015 local terms energy: -157.718437 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -543.635419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.635419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.852292 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -154.409 Base-Backbone interact. energy: 0.324 local terms energy: -151.237116 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.588 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: 316 Temperature: 1.100000 Total energy: -538.495314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.721082 (E_RNA) where: Base-Base interactions energy: -386.389 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.293 local terms energy: -152.039600 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.336 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -520.493040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.493040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580325 (E_RNA) where: Base-Base interactions energy: -379.714 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.031 local terms energy: -140.834962 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -45.524 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: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -520.866196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082040 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.244 local terms energy: -142.367857 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -525.153953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.153953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.473851 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.325 local terms energy: -145.944206 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -495.759971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.759971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.289052 (E_RNA) where: Base-Base interactions energy: -355.192 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.089 local terms energy: -141.007972 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -487.875950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.875950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.348000 (E_RNA) where: Base-Base interactions energy: -354.038 where: short stacking energy: -131.832 Base-Backbone interact. energy: -0.029 local terms energy: -134.281229 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -47.657 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -563.936198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170091 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.039 local terms energy: -163.502142 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -551.375657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404923 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.009 local terms energy: -158.266605 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -544.948893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295585 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.040 local terms energy: -162.037543 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -529.936999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235628 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.001 local terms energy: -143.266435 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -45.839 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: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -527.495164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.495164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.230321 (E_RNA) where: Base-Base interactions energy: -367.966 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.014 local terms energy: -160.250761 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.355 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -534.610438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.610438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904428 (E_RNA) where: Base-Base interactions energy: -390.750 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.113 local terms energy: -144.041619 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -517.139005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.653058 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.001 local terms energy: -149.161243 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -486.625740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.625740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.226254 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -132.582 Base-Backbone interact. energy: -0.048 local terms energy: -133.775729 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -41.278 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -505.953264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.250250 (E_RNA) where: Base-Base interactions energy: -368.490 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.004 local terms energy: -137.901963 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -8.498 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -485.653309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.653309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.548766 (E_RNA) where: Base-Base interactions energy: -350.115 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.013 local terms energy: -137.510862 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -563.437360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604652 (E_RNA) where: Base-Base interactions energy: -403.807 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.041 local terms energy: -161.617651 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -553.731447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.841225 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.280 local terms energy: -159.990383 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -542.491420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620704 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.284 local terms energy: -148.003270 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -47.706 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -539.348895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.604171 (E_RNA) where: Base-Base interactions energy: -396.002 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.083 local terms energy: -143.519133 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -541.827504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.827504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318276 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.026 local terms energy: -159.071243 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -534.566455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.566455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.370458 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.211 local terms energy: -156.938416 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -519.578417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.851362 (E_RNA) where: Base-Base interactions energy: -374.838 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.123 local terms energy: -144.890227 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.560 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: 318 Temperature: 1.250000 Total energy: -534.261881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.261881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525324 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.001 local terms energy: -151.753123 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -505.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621130 (E_RNA) where: Base-Base interactions energy: -365.276 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.014 local terms energy: -140.331486 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -45.675 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -496.650481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.650481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349079 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.012 local terms energy: -130.535685 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -44.880 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: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -550.530071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475103 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.057 local terms energy: -158.952466 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -554.098897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378373 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.009 local terms energy: -163.045748 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -548.605681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.766312 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.000 local terms energy: -155.849405 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -547.644015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.001159 (E_RNA) where: Base-Base interactions energy: -390.661 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.000 local terms energy: -157.339783 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -532.801247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.801247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.058286 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.001 local terms energy: -156.979091 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -532.495907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.495907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.564717 (E_RNA) where: Base-Base interactions energy: -388.124 where: short stacking energy: -147.665 Base-Backbone interact. energy: 0.176 local terms energy: -144.616257 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -510.637479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.637479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.764528 (E_RNA) where: Base-Base interactions energy: -360.085 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.568 local terms energy: -150.111112 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -519.267514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.461501 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.046 local terms energy: -138.617412 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -512.185505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.488499 (E_RNA) where: Base-Base interactions energy: -364.986 where: short stacking energy: -141.335 Base-Backbone interact. energy: 0.612 local terms energy: -148.114588 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -483.727795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.727795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.480285 (E_RNA) where: Base-Base interactions energy: -360.560 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.041 local terms energy: -124.658573 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -565.806292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.806292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.936003 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.004 local terms energy: -165.596436 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -562.423285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663086 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -159.331 Base-Backbone interact. energy: 0.705 local terms energy: -162.474485 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -544.795615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.795615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.926232 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.888 local terms energy: -160.734855 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -552.922816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.467252 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.003 local terms energy: -159.244417 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.630 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: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -536.983709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309998 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.001 local terms energy: -149.409784 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -44.637 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: 320 Temperature: 1.150000 Total energy: -520.621385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.621385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.768787 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.008 local terms energy: -148.200080 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -533.882155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.882155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.434904 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.116 local terms energy: -147.703985 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -493.526561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.526561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006574 (E_RNA) where: Base-Base interactions energy: -354.664 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.005 local terms energy: -139.337190 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -501.960499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.960499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.532870 (E_RNA) where: Base-Base interactions energy: -367.664 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.002 local terms energy: -136.479965 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -492.395340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.395340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938600 (E_RNA) where: Base-Base interactions energy: -361.306 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.048 local terms energy: -131.584599 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -45.498 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -553.257143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.257143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002057 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.587 local terms energy: -160.321663 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -558.362507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421714 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.519 local terms energy: -158.985798 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -545.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.125507 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.049 local terms energy: -159.352999 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -46.376 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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -540.109667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.109667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.489224 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.004 local terms energy: -147.442160 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -532.612730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.612730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939077 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.585 local terms energy: -144.727720 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.468 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: 321 Temperature: 1.150000 Total energy: -523.733261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.855745 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.130 local terms energy: -151.442541 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -522.900745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.900745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.479356 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.290 local terms energy: -142.282082 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -493.937432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592739 (E_RNA) where: Base-Base interactions energy: -357.645 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.500 local terms energy: -136.448296 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -46.101 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -496.033229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.033229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.462420 (E_RNA) where: Base-Base interactions energy: -363.710 where: short stacking energy: -135.397 Base-Backbone interact. energy: -0.327 local terms energy: -133.104963 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -471.046888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.046888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.391583 (E_RNA) where: Base-Base interactions energy: -350.998 where: short stacking energy: -138.669 Base-Backbone interact. energy: -0.007 local terms energy: -122.519824 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -563.351999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.351999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484620 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.004 local terms energy: -161.612340 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -550.169184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.357859 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.001 local terms energy: -163.982154 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -556.495494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642746 (E_RNA) where: Base-Base interactions energy: -400.298 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.240 local terms energy: -156.104566 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -547.883546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030794 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.142 local terms energy: -152.619012 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.238 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -524.060752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.060752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222251 (E_RNA) where: Base-Base interactions energy: -380.242 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.678 local terms energy: -143.301630 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -526.330785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591032 (E_RNA) where: Base-Base interactions energy: -369.250 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.191 local terms energy: -157.150376 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -46.506 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -527.706318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224930 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.063 local terms energy: -152.874617 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -496.653554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.653554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.288532 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.049 local terms energy: -132.512872 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -503.263198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.263198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.831640 (E_RNA) where: Base-Base interactions energy: -361.701 where: short stacking energy: -140.579 Base-Backbone interact. energy: 0.194 local terms energy: -142.324810 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -465.209228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.209228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.101096 (E_RNA) where: Base-Base interactions energy: -335.328 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.062 local terms energy: -133.600336 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -559.765815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.765815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783514 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.065 local terms energy: -160.409973 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -559.108094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.108094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.188599 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.001 local terms energy: -160.814331 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -548.402862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.402862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011257 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.530 local terms energy: -157.786003 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -549.632732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862827 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.001 local terms energy: -159.356753 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -517.504562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.921382 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.290 local terms energy: -139.357572 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -44.958 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -523.787451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.787451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.077731 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.011 local terms energy: -148.450796 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -521.261823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576693 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.017 local terms energy: -150.009739 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -500.672316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.672316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.412870 (E_RNA) where: Base-Base interactions energy: -368.191 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.039 local terms energy: -133.182639 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -501.520635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.520635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.755066 (E_RNA) where: Base-Base interactions energy: -357.124 where: short stacking energy: -129.568 Base-Backbone interact. energy: -0.276 local terms energy: -144.354710 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -45.641 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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -477.878794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.695162 (E_RNA) where: Base-Base interactions energy: -342.234 where: short stacking energy: -123.047 Base-Backbone interact. energy: -0.043 local terms energy: -136.512980 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -571.452300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.452300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516802 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.000 local terms energy: -159.595082 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -551.027526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.027526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193292 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.001 local terms energy: -156.027155 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -564.168986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249461 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.001 local terms energy: -158.274592 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -552.691309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850221 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.004 local terms energy: -165.564065 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -535.738411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.738411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751242 (E_RNA) where: Base-Base interactions energy: -379.005 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.001 local terms energy: -156.745314 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -519.978085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.978085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.139753 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.003 local terms energy: -149.005658 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -501.403247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.403247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646870 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -134.625 Base-Backbone interact. energy: -0.568 local terms energy: -125.067905 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -40.110 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -507.651424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.651424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.335156 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.631 local terms energy: -136.847255 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -467.288075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.288075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.879986 (E_RNA) where: Base-Base interactions energy: -336.989 where: short stacking energy: -129.160 Base-Backbone interact. energy: -0.039 local terms energy: -133.542740 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -490.968157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555741 (E_RNA) where: Base-Base interactions energy: -359.035 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.416 local terms energy: -132.103941 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -45.311 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: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -567.379230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407416 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.317 local terms energy: -167.474334 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -548.627303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.627303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003778 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.212 local terms energy: -158.566750 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -541.883425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220477 (E_RNA) where: Base-Base interactions energy: -384.161 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.005 local terms energy: -158.054205 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -45.927 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: 325 Temperature: 1.050000 Total energy: -551.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.469266 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.004 local terms energy: -164.201826 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -538.027149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.027149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.372712 (E_RNA) where: Base-Base interactions energy: -384.422 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.292 local terms energy: -153.658615 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -512.443597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.443597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.876794 (E_RNA) where: Base-Base interactions energy: -363.534 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.003 local terms energy: -149.339504 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -43.636 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -522.879448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.879448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275016 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.001 local terms energy: -146.224630 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -519.807290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.807290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.983762 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -147.801 Base-Backbone interact. energy: -0.042 local terms energy: -134.301992 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -496.080071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.080071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.892807 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.216 local terms energy: -133.425562 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -491.584568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.584568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.949013 (E_RNA) where: Base-Base interactions energy: -345.413 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.140 local terms energy: -146.432532 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -568.616895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.673253 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.090 local terms energy: -162.313112 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -558.701443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012493 (E_RNA) where: Base-Base interactions energy: -398.113 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.011 local terms energy: -162.750879 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -559.644229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967146 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.124 local terms energy: -152.457159 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -540.771273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.771273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148250 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.006 local terms energy: -156.516117 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -531.614279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.614279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285100 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.807 local terms energy: -155.429433 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -46.796 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -533.522804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.522804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.904364 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.041 local terms energy: -159.726691 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -519.682049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981272 (E_RNA) where: Base-Base interactions energy: -363.785 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.151 local terms energy: -156.045507 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -46.397 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -517.844292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.384100 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.005 local terms energy: -137.248008 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -465.742949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.742949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.044758 (E_RNA) where: Base-Base interactions energy: -344.182 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.006 local terms energy: -128.472474 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -478.060762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.060762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608634 (E_RNA) where: Base-Base interactions energy: -351.786 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.017 local terms energy: -126.805064 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -563.030925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.030925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167010 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.006 local terms energy: -165.322792 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -544.089826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.089826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.672059 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.006 local terms energy: -160.517983 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.047 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -551.950822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.500026 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.748 local terms energy: -163.322027 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -536.711251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.205390 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.000 local terms energy: -148.535382 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -543.431520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.431520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.764832 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.211 local terms energy: -161.722797 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -508.855790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.285775 (E_RNA) where: Base-Base interactions energy: -367.011 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.081 local terms energy: -142.193538 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -504.061739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.061739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419662 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.332 local terms energy: -129.728283 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -46.451 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -519.024187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.242732 (E_RNA) where: Base-Base interactions energy: -368.761 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.012 local terms energy: -150.970597 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -474.938916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.938916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081329 (E_RNA) where: Base-Base interactions energy: -352.462 where: short stacking energy: -133.334 Base-Backbone interact. energy: 0.733 local terms energy: -125.919883 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -491.875416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.875416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.705662 (E_RNA) where: Base-Base interactions energy: -358.481 where: short stacking energy: -136.848 Base-Backbone interact. energy: 0.435 local terms energy: -138.058070 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -556.513828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879172 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.711 local terms energy: -157.477551 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -571.910462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031250 (E_RNA) where: Base-Base interactions energy: -408.626 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.000 local terms energy: -163.405392 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -545.718115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796630 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.003 local terms energy: -154.132919 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -538.349516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466167 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.039 local terms energy: -149.923961 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -528.242462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682393 (E_RNA) where: Base-Base interactions energy: -378.726 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.309 local terms energy: -149.647761 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -514.179341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.179341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006472 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.248 local terms energy: -146.666844 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -514.707351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.707351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066716 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.057 local terms energy: -138.916923 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -511.966517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.966517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607923 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -148.604 Base-Backbone interact. energy: 1.511 local terms energy: -146.732999 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -479.900338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.900338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.265525 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.123 local terms energy: -126.583840 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -483.530249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.530249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.086767 (E_RNA) where: Base-Base interactions energy: -348.236 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.666 local terms energy: -138.184821 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 3.557 (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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -562.844687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417849 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.071 local terms energy: -164.623497 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.432 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -554.722374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163975 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.004 local terms energy: -170.639318 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -49.218 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -550.546963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.865286 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.001 local terms energy: -155.508998 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -541.737606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.737606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.140087 (E_RNA) where: Base-Base interactions energy: -394.582 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.180 local terms energy: -147.378190 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -51.185 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -525.187166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.187166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.575005 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -148.139 Base-Backbone interact. energy: -0.782 local terms energy: -149.522739 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -46.913 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -524.346713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.669108 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.673 local terms energy: -149.906200 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -45.894 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -524.453800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.453800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.515089 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.001 local terms energy: -152.481477 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -500.563763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.563763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.488137 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -139.117 Base-Backbone interact. energy: 0.470 local terms energy: -141.421696 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -477.070931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.070931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524339 (E_RNA) where: Base-Base interactions energy: -346.701 where: short stacking energy: -127.994 Base-Backbone interact. energy: -0.025 local terms energy: -132.567247 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -461.727074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.727074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.375762 (E_RNA) where: Base-Base interactions energy: -334.114 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.010 local terms energy: -128.251799 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.302 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -562.430389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.883354 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.244 local terms energy: -164.087825 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.453 (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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -555.817718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.817718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.113924 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.007 local terms energy: -156.554388 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.736 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -544.199073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477959 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.000 local terms energy: -152.837303 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -540.217334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.217334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481813 (E_RNA) where: Base-Base interactions energy: -390.810 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.000 local terms energy: -149.671179 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -526.850443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.850443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098474 (E_RNA) where: Base-Base interactions energy: -371.853 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.042 local terms energy: -155.203380 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -44.417 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -520.931583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.931583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.197370 (E_RNA) where: Base-Base interactions energy: -381.248 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.312 local terms energy: -139.637297 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -504.455948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.455948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.818419 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.004 local terms energy: -142.592417 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -491.776443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.837896 (E_RNA) where: Base-Base interactions energy: -360.630 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.116 local terms energy: -134.075944 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -483.291765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.291765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.506339 (E_RNA) where: Base-Base interactions energy: -360.522 where: short stacking energy: -135.748 Base-Backbone interact. energy: 1.685 local terms energy: -124.669206 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -38.006 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -491.173281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212502 (E_RNA) where: Base-Base interactions energy: -360.288 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.087 local terms energy: -133.604142 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -566.007568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279124 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.122 local terms energy: -164.541263 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -544.551464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.551464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814980 (E_RNA) where: Base-Base interactions energy: -386.461 where: short stacking energy: -155.373 Base-Backbone interact. energy: 0.879 local terms energy: -159.232427 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -548.233501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.512708 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.016 local terms energy: -157.739187 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -546.377217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.778220 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.009 local terms energy: -156.575866 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -519.389842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.653930 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.002 local terms energy: -139.152281 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -524.881317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585707 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.002 local terms energy: -155.629579 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -508.374908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.374908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.586025 (E_RNA) where: Base-Base interactions energy: -356.655 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.079 local terms energy: -153.715073 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -497.601700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.601700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.743979 (E_RNA) where: Base-Base interactions energy: -359.685 where: short stacking energy: -132.447 Base-Backbone interact. energy: 0.297 local terms energy: -138.620521 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -495.797136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.164538 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.004 local terms energy: -133.744447 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -44.291 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -485.305323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.305323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055138 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.575 local terms energy: -144.476999 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -567.864625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937714 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.005 local terms energy: -163.347652 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -555.484316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.484316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.788178 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.128 local terms energy: -168.826297 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.487 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -541.783206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783206 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.006 local terms energy: -138.755279 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -45.547 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -540.910884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.294837 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.002 local terms energy: -160.220373 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -522.649535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.649535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.942252 (E_RNA) where: Base-Base interactions energy: -372.268 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.044 local terms energy: -150.630038 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -44.405 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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -519.080831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.080831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354652 (E_RNA) where: Base-Base interactions energy: -383.178 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.088 local terms energy: -136.232848 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.274 (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: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -509.439317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.439317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666152 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.019 local terms energy: -146.164904 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -490.678657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.678657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155622 (E_RNA) where: Base-Base interactions energy: -356.434 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.293 local terms energy: -134.428177 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -498.012738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.618040 (E_RNA) where: Base-Base interactions energy: -350.074 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.002 local terms energy: -148.542566 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -505.709272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.709272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.311839 (E_RNA) where: Base-Base interactions energy: -364.844 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.002 local terms energy: -141.651010 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -573.161385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536268 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.001 local terms energy: -169.834824 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -551.578520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731050 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.003 local terms energy: -156.028081 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.593 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -544.180478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.270710 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.029 local terms energy: -155.376311 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.707 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -538.312861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.312861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.535830 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.001 local terms energy: -150.723472 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -530.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.503267 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.072 local terms energy: -154.783418 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -521.326056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.326056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.352624 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.012 local terms energy: -141.554846 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.027 (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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -508.407502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.407502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.755925 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.004 local terms energy: -129.587307 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -517.033780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.033780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.132751 (E_RNA) where: Base-Base interactions energy: -382.291 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.001 local terms energy: -134.840433 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -497.514663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.514663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.073251 (E_RNA) where: Base-Base interactions energy: -361.346 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.266 local terms energy: -136.461201 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -47.096 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -491.978095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.978095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.081056 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.003 local terms energy: -134.842544 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -47.303 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -564.327626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068069 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.006 local terms energy: -161.165289 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -562.609477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.609477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866852 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.005 local terms energy: -157.093671 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.721 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -563.835614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.835614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958757 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.238 local terms energy: -166.038402 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -536.553975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.748204 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.004 local terms energy: -146.258200 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -48.044 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -515.312021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.968170 (E_RNA) where: Base-Base interactions energy: -364.314 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.924 local terms energy: -151.844841 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -522.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966207 (E_RNA) where: Base-Base interactions energy: -375.331 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.050 local terms energy: -147.585203 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -510.231472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.231472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.399087 (E_RNA) where: Base-Base interactions energy: -361.874 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.639 local terms energy: -147.885504 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -512.391585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.346630 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.006 local terms energy: -146.345913 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -504.085483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.085483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317689 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.626 local terms energy: -139.028378 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -49.166 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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -478.761586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.761586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.520674 (E_RNA) where: Base-Base interactions energy: -359.682 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.714 local terms energy: -119.124644 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -571.036174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321202 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.001 local terms energy: -167.203206 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -561.003910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165170 (E_RNA) where: Base-Base interactions energy: -401.094 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.002 local terms energy: -160.069632 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -558.018054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181454 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -148.824 Base-Backbone interact. energy: -1.920 local terms energy: -166.704887 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -540.644435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.003431 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.105 local terms energy: -158.384524 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -531.941021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.941021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.207931 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.480 local terms energy: -144.189860 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -532.625836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.761391 (E_RNA) where: Base-Base interactions energy: -377.921 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.139 local terms energy: -154.701865 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -492.534059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.534059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.960570 (E_RNA) where: Base-Base interactions energy: -359.937 where: short stacking energy: -140.325 Base-Backbone interact. energy: 0.646 local terms energy: -133.669437 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -527.735550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.735550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.437764 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.001 local terms energy: -146.783464 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -486.346512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.346512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.736468 (E_RNA) where: Base-Base interactions energy: -350.543 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.917 local terms energy: -135.315173 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -446.671941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.671941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.267821 (E_RNA) where: Base-Base interactions energy: -337.145 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.261 local terms energy: -110.862014 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 1.596 (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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -569.826067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976499 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.010 local terms energy: -158.084722 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -551.699671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844287 (E_RNA) where: Base-Base interactions energy: -392.038 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.002 local terms energy: -159.804353 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -553.088470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194094 (E_RNA) where: Base-Base interactions energy: -394.573 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.759 local terms energy: -157.862161 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.775 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -538.503401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.503401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603149 (E_RNA) where: Base-Base interactions energy: -384.490 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.512 local terms energy: -153.601883 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -534.616298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298880 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.008 local terms energy: -158.896373 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -514.337095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.337095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476225 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.099 local terms energy: -144.444598 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -497.949299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.949299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.765117 (E_RNA) where: Base-Base interactions energy: -357.254 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.001 local terms energy: -141.509841 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -48.167 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -502.806992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.806992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.175371 (E_RNA) where: Base-Base interactions energy: -362.992 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.003 local terms energy: -142.396146 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -493.637813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.637813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256269 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.014 local terms energy: -131.816140 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -489.859355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.859355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273073 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.280 local terms energy: -125.390060 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -46.098 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -562.489110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636842 (E_RNA) where: Base-Base interactions energy: -398.730 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.003 local terms energy: -164.882783 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -554.837077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.837077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945076 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.001 local terms energy: -159.368770 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.349 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -549.897129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.897129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.194031 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.186 local terms energy: -158.690966 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -46.589 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -544.272283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.272283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527177 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.167 local terms energy: -162.901707 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -527.807264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226952 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.665 local terms energy: -136.077217 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -522.205634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.553564 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.054 local terms energy: -143.630130 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -43.588 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -513.276218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.276218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.700682 (E_RNA) where: Base-Base interactions energy: -380.549 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.006 local terms energy: -133.145909 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -511.791918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.791918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.077161 (E_RNA) where: Base-Base interactions energy: -379.324 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.220 local terms energy: -132.533473 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -45.897 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -510.796034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.245892 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.085 local terms energy: -137.855734 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -482.584997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886517 (E_RNA) where: Base-Base interactions energy: -357.229 where: short stacking energy: -133.547 Base-Backbone interact. energy: 1.594 local terms energy: -127.251005 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -41.020 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -569.336098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581880 (E_RNA) where: Base-Base interactions energy: -400.386 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.004 local terms energy: -169.542833 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -550.581780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087283 (E_RNA) where: Base-Base interactions energy: -391.714 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.204 local terms energy: -159.168598 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.238 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -543.949219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.949219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.166485 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.003 local terms energy: -152.958754 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -536.673655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.673655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123600 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.007 local terms energy: -149.350223 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -540.625414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159632 (E_RNA) where: Base-Base interactions energy: -390.266 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.245 local terms energy: -150.648879 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -523.599703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.599703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999295 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.001 local terms energy: -137.098986 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -504.881046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.090444 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.292 local terms energy: -126.237735 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -40.291 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: 338 Temperature: 1.250000 Total energy: -505.749984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.749984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.009522 (E_RNA) where: Base-Base interactions energy: -365.821 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.106 local terms energy: -140.082740 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -46.258 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -501.102356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.102356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.307526 (E_RNA) where: Base-Base interactions energy: -372.420 where: short stacking energy: -141.930 Base-Backbone interact. energy: -0.005 local terms energy: -130.293146 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -481.976533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.976533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253542 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -125.701 Base-Backbone interact. energy: 1.213 local terms energy: -135.313469 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -577.010847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.010847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.228358 (E_RNA) where: Base-Base interactions energy: -407.507 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.043 local terms energy: -171.149370 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -547.280173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.280173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323724 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.265 local terms energy: -155.215522 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.211 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -546.737397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.737397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143713 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.001 local terms energy: -160.915301 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -536.075795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.075795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430001 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.006 local terms energy: -142.144239 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.348 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -524.410195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.410195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.950447 (E_RNA) where: Base-Base interactions energy: -375.123 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.003 local terms energy: -149.824603 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -529.546267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.790184 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.129 local terms energy: -153.542004 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -511.712937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.712937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119094 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.781 local terms energy: -140.501688 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -510.003968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.003968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.862059 (E_RNA) where: Base-Base interactions energy: -352.361 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.060 local terms energy: -158.441265 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -46.463 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -500.112544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.112544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.421652 (E_RNA) where: Base-Base interactions energy: -362.400 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.506 local terms energy: -137.515389 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -45.859 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: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -493.755208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.755208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.515075 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.016 local terms energy: -134.530094 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -564.139179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291898 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.005 local terms energy: -167.914365 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -47.652 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -539.214677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.214677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293450 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.067 local terms energy: -155.897737 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -536.616916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.616916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.023138 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -151.093 Base-Backbone interact. energy: 1.135 local terms energy: -150.542410 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -543.145131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.489966 (E_RNA) where: Base-Base interactions energy: -378.358 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.049 local terms energy: -165.082786 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -539.406030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.705427 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.022 local terms energy: -158.812815 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.717 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -508.585521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.585521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.723196 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.165 local terms energy: -148.441725 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -518.833048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.833048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.251725 (E_RNA) where: Base-Base interactions energy: -371.136 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.043 local terms energy: -148.123339 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.419 (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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -505.112053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.221436 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.437 local terms energy: -136.350322 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -43.329 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -493.820064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.820064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.096650 (E_RNA) where: Base-Base interactions energy: -357.294 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.016 local terms energy: -136.787582 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -482.630311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.630311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.458513 (E_RNA) where: Base-Base interactions energy: -356.322 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.047 local terms energy: -127.523237 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -563.618628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.697742 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.006 local terms energy: -157.381331 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -571.318208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693906 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.031 local terms energy: -169.647759 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -541.600907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.600907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.734942 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.001 local terms energy: -157.033132 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -535.540700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.540700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152238 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.498 local terms energy: -147.581751 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -44.039 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -534.470802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.470802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.035715 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.006 local terms energy: -144.824395 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -522.702158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.702158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.541868 (E_RNA) where: Base-Base interactions energy: -376.892 where: short stacking energy: -143.497 Base-Backbone interact. energy: 0.405 local terms energy: -147.055343 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -45.954 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -517.308591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657727 (E_RNA) where: Base-Base interactions energy: -371.051 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.508 local terms energy: -146.142745 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -505.587315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.587315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426835 (E_RNA) where: Base-Base interactions energy: -366.778 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.405 local terms energy: -139.244527 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -498.515595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.515595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223824 (E_RNA) where: Base-Base interactions energy: -368.456 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.106 local terms energy: -130.662183 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -44.849 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -474.630201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.630201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.348060 (E_RNA) where: Base-Base interactions energy: -350.172 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.233 local terms energy: -124.942533 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -564.259445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760142 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.645761 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.505 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -554.573312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.573312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.866397 (E_RNA) where: Base-Base interactions energy: -392.986 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.016 local terms energy: -161.864437 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -542.260137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418530 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -157.792 Base-Backbone interact. energy: 0.889 local terms energy: -154.448953 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -541.126940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.268728 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.045 local terms energy: -157.763366 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -535.129052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.129052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.457340 (E_RNA) where: Base-Base interactions energy: -390.041 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.001 local terms energy: -145.414728 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -522.851234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.111898 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.036 local terms energy: -139.986897 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.116 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: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -514.745465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969939 (E_RNA) where: Base-Base interactions energy: -370.133 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.202 local terms energy: -147.171154 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -495.620531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.620531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.198654 (E_RNA) where: Base-Base interactions energy: -349.915 where: short stacking energy: -142.339 Base-Backbone interact. energy: -0.027 local terms energy: -146.256850 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -499.560946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.560946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.197798 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -142.357 Base-Backbone interact. energy: 1.448 local terms energy: -125.488828 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -455.513699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.513699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.053826 (E_RNA) where: Base-Base interactions energy: -336.848 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.498 local terms energy: -118.990506 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -574.746315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881946 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.004 local terms energy: -171.480430 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -556.720478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.720478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.134432 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.001 local terms energy: -157.973226 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -547.876897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.876897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973812 (E_RNA) where: Base-Base interactions energy: -390.990 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.000 local terms energy: -156.983789 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -542.944072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.944072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.086169 (E_RNA) where: Base-Base interactions energy: -391.971 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.001 local terms energy: -151.115041 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -535.007339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.141468 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.073 local terms energy: -156.625705 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.166 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -527.846918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.846918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030818 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.003 local terms energy: -150.784701 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -510.006704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.088580 (E_RNA) where: Base-Base interactions energy: -361.687 where: short stacking energy: -137.905 Base-Backbone interact. energy: 0.244 local terms energy: -151.072901 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -509.590081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.789109 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.077 local terms energy: -144.010995 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -47.355 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -510.910788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.910788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.087975 (E_RNA) where: Base-Base interactions energy: -378.478 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.001 local terms energy: -135.809501 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -487.303004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.303004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209905 (E_RNA) where: Base-Base interactions energy: -351.408 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.813 local terms energy: -135.989105 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -551.754776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.754776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006384 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -151.880 Base-Backbone interact. energy: 0.847 local terms energy: -155.403128 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.902 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -552.890658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226574 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.724 local terms energy: -158.055008 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.307 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -549.229444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.229444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462126 (E_RNA) where: Base-Base interactions energy: -394.582 where: short stacking energy: -153.900 Base-Backbone interact. energy: 1.184 local terms energy: -156.348410 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -531.102186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.609669 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.001 local terms energy: -148.619543 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -528.596572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.596572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003583 (E_RNA) where: Base-Base interactions energy: -382.537 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.001 local terms energy: -146.466163 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.280 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -516.294718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.294718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.675618 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.255 local terms energy: -145.069908 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -42.822 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -508.048158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.048158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.177531 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -144.159 Base-Backbone interact. energy: 1.327 local terms energy: -146.824057 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -479.189146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.189146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.043002 (E_RNA) where: Base-Base interactions energy: -353.037 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.407 local terms energy: -129.057666 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -491.693058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.693058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320165 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -133.006 Base-Backbone interact. energy: -0.015 local terms energy: -142.675064 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -472.057490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.372561 (E_RNA) where: Base-Base interactions energy: -343.403 where: short stacking energy: -129.506 Base-Backbone interact. energy: -0.083 local terms energy: -128.886907 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -573.618083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798981 (E_RNA) where: Base-Base interactions energy: -409.077 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.006 local terms energy: -164.716724 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -51.831 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: 345 Temperature: 0.950000 Total energy: -559.698962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922659 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.001 local terms energy: -166.359152 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.183 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: 345 Temperature: 1.000000 Total energy: -553.333056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.333056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464232 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.238 local terms energy: -156.972293 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -544.841035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083954 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.124 local terms energy: -152.938904 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -46.424 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -530.256304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.256304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388004 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.004 local terms energy: -146.687019 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -519.770374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017994 (E_RNA) where: Base-Base interactions energy: -363.509 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.121 local terms energy: -156.387443 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -522.285869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.746090 (E_RNA) where: Base-Base interactions energy: -371.954 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.172 local terms energy: -150.619934 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -501.172634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.172634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.030758 (E_RNA) where: Base-Base interactions energy: -365.857 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.029 local terms energy: -136.144808 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -40.062 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -480.698455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.698455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.657519 (E_RNA) where: Base-Base interactions energy: -349.061 where: short stacking energy: -129.490 Base-Backbone interact. energy: -0.671 local terms energy: -131.925732 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -481.573545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.573545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.299662 (E_RNA) where: Base-Base interactions energy: -341.102 where: short stacking energy: -124.477 Base-Backbone interact. energy: -0.038 local terms energy: -141.159614 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -549.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702892 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.176 local terms energy: -158.988291 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -557.590610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727010 (E_RNA) where: Base-Base interactions energy: -395.447 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.125 local terms energy: -162.631846 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -546.600092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.600092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.917800 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.009 local terms energy: -156.531583 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -518.145309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.321254 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.006 local terms energy: -140.468617 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -528.324315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.584108 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.009 local terms energy: -147.496944 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.325 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -521.058104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.058104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377441 (E_RNA) where: Base-Base interactions energy: -374.821 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.009 local terms energy: -146.735240 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.319 (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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -517.865423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.865423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125484 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.006 local terms energy: -129.197113 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -48.219 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -494.489003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.489003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738061 (E_RNA) where: Base-Base interactions energy: -362.654 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.002 local terms energy: -132.082064 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -43.564 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -495.363304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.363304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016089 (E_RNA) where: Base-Base interactions energy: -358.416 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.009 local terms energy: -137.590765 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -489.016358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.016358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.447453 (E_RNA) where: Base-Base interactions energy: -358.287 where: short stacking energy: -139.743 Base-Backbone interact. energy: 0.149 local terms energy: -131.309254 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -560.279110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.279110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.307073 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.240 local terms energy: -163.769593 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -563.409485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444572 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.239 local terms energy: -161.026957 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -533.906887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.906887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.220473 (E_RNA) where: Base-Base interactions energy: -381.706 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.003 local terms energy: -152.510865 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -46.494 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -499.172560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.172560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.727116 (E_RNA) where: Base-Base interactions energy: -369.231 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.447 local terms energy: -130.049092 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -42.736 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -527.365144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.365144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907183 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.202 local terms energy: -154.073338 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -522.471759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.822663 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.008 local terms energy: -153.549838 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -45.735 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -521.502935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.502935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.094440 (E_RNA) where: Base-Base interactions energy: -377.849 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.177 local terms energy: -145.641118 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -513.837556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.837556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.149905 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.002 local terms energy: -145.761658 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -482.921954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.921954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.253624 (E_RNA) where: Base-Base interactions energy: -354.223 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.018 local terms energy: -129.350280 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -477.177364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.177364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.907491 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.274 local terms energy: -125.814305 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -562.301731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580048 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.002 local terms energy: -158.713606 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -550.880349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.915049 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.002 local terms energy: -151.321942 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -526.846708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.846708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132175 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -144.367 Base-Backbone interact. energy: 1.261 local terms energy: -153.706587 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -43.677 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: 348 Temperature: 1.050000 Total energy: -528.286666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.286666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442069 (E_RNA) where: Base-Base interactions energy: -376.019 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.161 local terms energy: -152.276325 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.155 (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: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -529.121269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.121269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196022 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.005 local terms energy: -152.450989 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -525.416281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.416281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003522 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.086 local terms energy: -149.248291 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -516.644524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.644524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.914864 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.239 local terms energy: -146.885054 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -516.999886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.999886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342661 (E_RNA) where: Base-Base interactions energy: -374.592 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.033 local terms energy: -144.191756 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -485.691780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.691780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.268026 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.590 local terms energy: -131.563607 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -47.202 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -472.575694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.057123 (E_RNA) where: Base-Base interactions energy: -353.563 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.483 local terms energy: -119.011176 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -40.561 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -560.922134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213202 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.002 local terms energy: -158.454671 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -545.425401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744528 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.001 local terms energy: -163.574942 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -542.212450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.212450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.555821 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.158 local terms energy: -152.561366 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.844 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -541.128520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485253 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.044 local terms energy: -155.880989 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -534.705748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159004 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.004 local terms energy: -153.962933 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.690 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -495.074600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.074600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.833521 (E_RNA) where: Base-Base interactions energy: -359.987 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.241 local terms energy: -135.605665 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -507.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.470656 (E_RNA) where: Base-Base interactions energy: -353.123 where: short stacking energy: -132.511 Base-Backbone interact. energy: -0.638 local terms energy: -153.709980 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -514.269457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.269457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910910 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.016 local terms energy: -146.248781 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -492.396748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.396748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.555913 (E_RNA) where: Base-Base interactions energy: -352.222 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.124 local terms energy: -140.210150 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -47.148 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -485.391099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.391099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642586 (E_RNA) where: Base-Base interactions energy: -358.708 where: short stacking energy: -137.344 Base-Backbone interact. energy: 0.094 local terms energy: -127.437531 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -557.959442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.959442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250915 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.029 local terms energy: -159.267608 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -548.219083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.219083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349723 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.003 local terms energy: -160.779085 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -539.897360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.897360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157949 (E_RNA) where: Base-Base interactions energy: -391.561 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.002 local terms energy: -148.924853 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -532.140161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432704 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.004 local terms energy: -149.539793 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.778 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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -534.809131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.951960 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -153.357 Base-Backbone interact. energy: 0.177 local terms energy: -145.293448 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -499.050600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.050600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.257179 (E_RNA) where: Base-Base interactions energy: -369.997 where: short stacking energy: -134.090 Base-Backbone interact. energy: 0.038 local terms energy: -129.298153 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -43.216 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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -506.365053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.365053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.749908 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.000 local terms energy: -135.372249 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -478.850678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.850678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.042477 (E_RNA) where: Base-Base interactions energy: -335.639 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.154 local terms energy: -145.249455 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -506.985566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.985566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734443 (E_RNA) where: Base-Base interactions energy: -369.292 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.001 local terms energy: -139.494953 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -485.450682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.450682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.944261 (E_RNA) where: Base-Base interactions energy: -345.169 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.017 local terms energy: -141.155698 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -566.366956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630640 (E_RNA) where: Base-Base interactions energy: -414.781 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.013 local terms energy: -151.959363 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -553.544117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.544117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627133 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.212 local terms energy: -162.524550 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.729 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -553.533439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.681339 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.001 local terms energy: -157.703882 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -537.573971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.831427 (E_RNA) where: Base-Base interactions energy: -379.749 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.122 local terms energy: -157.960093 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -47.783 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -522.820277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879253 (E_RNA) where: Base-Base interactions energy: -378.787 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.015 local terms energy: -144.077503 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.123 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -522.550046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021475 (E_RNA) where: Base-Base interactions energy: -375.515 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.102 local terms energy: -147.546421 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -507.271213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.271213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.180313 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.041 local terms energy: -151.658694 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -505.436024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.436024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.962474 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -137.996 Base-Backbone interact. energy: 0.501 local terms energy: -142.504358 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -43.930 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: 351 Temperature: 1.300000 Total energy: -490.439025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.439025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.693232 (E_RNA) where: Base-Base interactions energy: -348.944 where: short stacking energy: -126.641 Base-Backbone interact. energy: -0.005 local terms energy: -141.898620 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.254 (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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -477.869964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.869964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.482456 (E_RNA) where: Base-Base interactions energy: -355.564 where: short stacking energy: -137.748 Base-Backbone interact. energy: -0.306 local terms energy: -122.612654 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -42.600 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: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -563.219119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324954 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.001 local terms energy: -158.083039 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -46.397 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -557.516546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.516546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.846546 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.003 local terms energy: -161.804196 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -539.698337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948406 (E_RNA) where: Base-Base interactions energy: -383.237 where: short stacking energy: -149.065 Base-Backbone interact. energy: 0.661 local terms energy: -157.372302 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -44.402 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -542.157203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.496679 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.042 local terms energy: -153.495769 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -519.553761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.553761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736390 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.111 local terms energy: -151.242871 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -43.412 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -530.517307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.807231 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.000 local terms energy: -143.617555 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -513.211803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.211803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.542648 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.062 local terms energy: -143.800426 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -43.683 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -499.874420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.466006 (E_RNA) where: Base-Base interactions energy: -361.168 where: short stacking energy: -131.852 Base-Backbone interact. energy: -0.037 local terms energy: -139.261017 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -483.686329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.686329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.943829 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.098 local terms energy: -136.339123 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -43.915 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -469.683979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.683979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.967225 (E_RNA) where: Base-Base interactions energy: -341.334 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.645 local terms energy: -128.437327 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -562.693172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145227 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.006 local terms energy: -163.046028 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.465 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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -548.294705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.294705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771511 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.492 local terms energy: -159.271888 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.300 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -548.906869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094399 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.006 local terms energy: -155.155883 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -537.994150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.994150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172587 (E_RNA) where: Base-Base interactions energy: -386.175 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.245 local terms energy: -151.753204 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -49.281 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: 353 Temperature: 1.100000 Total energy: -516.187595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.187595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524469 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.135 local terms energy: -141.727976 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -523.066652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.066652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544133 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.001 local terms energy: -141.879868 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -512.579350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021982 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.001 local terms energy: -138.160440 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -516.324165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.324165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.011646 (E_RNA) where: Base-Base interactions energy: -370.565 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.087 local terms energy: -146.540849 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -504.424501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.821574 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.130 local terms energy: -132.746151 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -456.286309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.286309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.385336 (E_RNA) where: Base-Base interactions energy: -318.812 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.026 local terms energy: -139.547760 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -561.882897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.961499 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.063 local terms energy: -161.008441 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -556.809971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177306 (E_RNA) where: Base-Base interactions energy: -401.442 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.170 local terms energy: -155.565670 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -539.732391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.243415 (E_RNA) where: Base-Base interactions energy: -376.773 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.002 local terms energy: -163.468727 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -47.230 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: 354 Temperature: 1.050000 Total energy: -538.112852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.112852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.458802 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.004 local terms energy: -143.887261 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -524.773917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.773917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976397 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -143.091 Base-Backbone interact. energy: 0.870 local terms energy: -154.335874 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -47.921 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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -522.951972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.951972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.434045 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.004 local terms energy: -145.740293 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -530.353929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.008795 (E_RNA) where: Base-Base interactions energy: -389.769 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.002 local terms energy: -141.238004 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -48.589 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -503.550717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.586934 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.114 local terms energy: -131.499353 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -491.090434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.514741 (E_RNA) where: Base-Base interactions energy: -356.215 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.007 local terms energy: -135.293404 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -433.562062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.562062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.225055 (E_RNA) where: Base-Base interactions energy: -328.180 where: short stacking energy: -110.323 Base-Backbone interact. energy: 3.357 local terms energy: -110.561814 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -566.127236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.127236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.193010 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.001 local terms energy: -161.164127 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -49.792 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -560.196836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334094 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.007 local terms energy: -161.716964 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.175 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -548.321738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.492001 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.099 local terms energy: -156.225411 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -538.909223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.094915 (E_RNA) where: Base-Base interactions energy: -386.664 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.002 local terms energy: -152.428802 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.882 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -524.746054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.746054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.462925 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -144.939 Base-Backbone interact. energy: 0.266 local terms energy: -151.427573 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -535.794590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.794590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.979929 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.151 local terms energy: -161.912475 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -503.411809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.411809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.940847 (E_RNA) where: Base-Base interactions energy: -364.211 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.121 local terms energy: -139.609275 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -42.250 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -512.857064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.857064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.055830 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.000 local terms energy: -140.019739 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -496.721459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.721459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.231429 (E_RNA) where: Base-Base interactions energy: -357.071 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.089 local terms energy: -140.071089 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -45.075 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -437.301328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.301328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.004045 (E_RNA) where: Base-Base interactions energy: -314.158 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.164 local terms energy: -124.681694 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -563.342854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718522 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.527 local terms energy: -162.466374 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.623 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -557.767812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.972696 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.126 local terms energy: -163.633801 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.258 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: 356 Temperature: 1.000000 Total energy: -552.511125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.710174 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.002 local terms energy: -156.416309 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -542.118180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.262690 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.001 local terms energy: -153.946582 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -521.708726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.708726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.971109 (E_RNA) where: Base-Base interactions energy: -374.306 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.003 local terms energy: -147.804923 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -533.452986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.582897 (E_RNA) where: Base-Base interactions energy: -381.540 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.022 local terms energy: -152.020415 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -514.062446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.062446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576218 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.589 local terms energy: -144.819496 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -507.925185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.925185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478895 (E_RNA) where: Base-Base interactions energy: -360.685 where: short stacking energy: -146.988 Base-Backbone interact. energy: 0.796 local terms energy: -148.589120 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -45.152 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -496.533374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.533374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837778 (E_RNA) where: Base-Base interactions energy: -369.331 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.004 local terms energy: -128.114541 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -428.790584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.790584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.028831 (E_RNA) where: Base-Base interactions energy: -322.492 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.348 local terms energy: -108.188943 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 2.238 (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: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -564.964980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.964980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721086 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.006 local terms energy: -161.890015 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.324 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -548.751868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156538 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.792 local terms energy: -164.999559 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -46.353 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -548.433684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.719582 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.256 local terms energy: -153.895232 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.244 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -528.372594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.969766 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.071 local terms energy: -143.885108 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -45.248 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -542.582905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637926 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.003 local terms energy: -149.780831 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -537.767578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.767578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.156198 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.004 local terms energy: -155.061601 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -517.127583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.127583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.111304 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.018 local terms energy: -151.898213 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.624 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -497.895620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.895620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.110659 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.171 local terms energy: -129.715925 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -43.080 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -496.508138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.687181 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.011 local terms energy: -128.969657 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -43.231 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -429.230870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.230870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.540843 (E_RNA) where: Base-Base interactions energy: -315.735 where: short stacking energy: -115.126 Base-Backbone interact. energy: 0.781 local terms energy: -117.514494 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -554.181049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.181049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209884 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.029 local terms energy: -163.450138 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -550.955521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431405 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.003 local terms energy: -154.447645 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.396 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -550.837883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.837883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.218628 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.047 local terms energy: -156.676026 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -526.569349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.569349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.765469 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.653 local terms energy: -147.707314 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -42.973 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -528.315266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.315266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.633014 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.018 local terms energy: -155.767764 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.370 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -526.376019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.376019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553430 (E_RNA) where: Base-Base interactions energy: -383.980 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.043 local terms energy: -142.530208 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -44.931 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: 358 Temperature: 1.200000 Total energy: -524.262019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910240 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -147.310 Base-Backbone interact. energy: 0.173 local terms energy: -149.650180 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -519.986658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.497775 (E_RNA) where: Base-Base interactions energy: -372.158 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.001 local terms energy: -148.339034 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -507.794661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.794661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.355579 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -141.599 Base-Backbone interact. energy: 0.132 local terms energy: -142.753865 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -421.624066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.624066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.305956 (E_RNA) where: Base-Base interactions energy: -323.799 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.146 local terms energy: -101.369932 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -9.398 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -562.093611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140101 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.046 local terms energy: -161.344020 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -561.695478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.695478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953216 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.002 local terms energy: -168.371693 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -550.386508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628921 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.456 local terms energy: -160.233831 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -537.383251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.383251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.757720 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.001 local terms energy: -156.920487 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -530.858359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.858359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.191977 (E_RNA) where: Base-Base interactions energy: -368.964 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.194 local terms energy: -162.033650 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -530.271608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.271608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.656741 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.006 local terms energy: -149.095320 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -46.633 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -521.364687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.364687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.409454 (E_RNA) where: Base-Base interactions energy: -366.243 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.002 local terms energy: -156.164759 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -503.164395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.164395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.684146 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.063 local terms energy: -137.629979 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -504.054614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.054614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.278110 (E_RNA) where: Base-Base interactions energy: -365.025 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.622 local terms energy: -138.631048 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -431.536192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.536192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.350980 (E_RNA) where: Base-Base interactions energy: -319.586 where: short stacking energy: -117.767 Base-Backbone interact. energy: -0.037 local terms energy: -113.757434 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -559.846572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147667 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.024 local terms energy: -162.016480 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -49.635 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -563.275031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442787 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.177 local terms energy: -158.957642 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -555.684433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946498 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.003 local terms energy: -162.721470 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.343 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -530.605294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.605294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.976917 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.097 local terms energy: -143.636640 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -44.896 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -540.214769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.214769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.682148 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.002 local terms energy: -159.286985 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.834 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: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -530.291787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.291787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.588260 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.156 local terms energy: -149.984013 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -514.701297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.823293 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.003 local terms energy: -156.643758 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -491.044378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.044378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722026 (E_RNA) where: Base-Base interactions energy: -348.860 where: short stacking energy: -128.371 Base-Backbone interact. energy: 0.158 local terms energy: -143.019390 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -43.178 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: 360 Temperature: 1.300000 Total energy: -495.617086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.852657 (E_RNA) where: Base-Base interactions energy: -354.769 where: short stacking energy: -133.620 Base-Backbone interact. energy: 1.987 local terms energy: -143.070086 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -40.232 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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -394.244852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.244852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.358002 (E_RNA) where: Base-Base interactions energy: -307.270 where: short stacking energy: -107.344 Base-Backbone interact. energy: -0.107 local terms energy: -91.980521 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -572.621024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.748815 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.000 local terms energy: -165.052402 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -552.043001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.043001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548333 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.288 local terms energy: -161.066706 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.362 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -551.017326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141008 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.005 local terms energy: -148.807224 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -548.748796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792199 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.160 local terms energy: -160.563044 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.519 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -521.189950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.189950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.569541 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.002 local terms energy: -143.254086 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -509.401635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.857567 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.017 local terms energy: -139.044623 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -41.495 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -502.956768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.956768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.748275 (E_RNA) where: Base-Base interactions energy: -363.243 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.067 local terms energy: -140.438600 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -510.126368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.126368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.483279 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.170 local terms energy: -143.687808 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.357 (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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -487.800125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.800125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.228879 (E_RNA) where: Base-Base interactions energy: -364.262 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.581 local terms energy: -123.386051 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -43.032 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -415.130846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.130846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.643906 (E_RNA) where: Base-Base interactions energy: -305.024 where: short stacking energy: -109.224 Base-Backbone interact. energy: -1.509 local terms energy: -121.110603 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 12.513 (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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -567.161870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457327 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.046 local terms energy: -170.073355 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.273 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -558.575191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.167575 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.003 local terms energy: -162.495606 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.797 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -552.078677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.487359 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.157 local terms energy: -165.197188 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -49.741 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -536.434540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.434540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.658553 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.058 local terms energy: -145.678260 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -522.728745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.728745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.019302 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.060 local terms energy: -148.520591 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -532.688001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.688001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082379 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.339 local terms energy: -151.769173 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -45.555 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -513.940918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.940918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.641859 (E_RNA) where: Base-Base interactions energy: -368.922 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.099 local terms energy: -145.621657 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -512.539292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.539292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.304686 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.075 local terms energy: -155.596361 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -507.768409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.768409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148794 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -140.822 Base-Backbone interact. energy: -0.241 local terms energy: -142.949302 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -44.754 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -403.778244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.778244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.642538 (E_RNA) where: Base-Base interactions energy: -291.871 where: short stacking energy: -106.918 Base-Backbone interact. energy: -0.226 local terms energy: -123.545520 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 11.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -563.353759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604945 (E_RNA) where: Base-Base interactions energy: -394.359 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.170 local terms energy: -169.076383 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -564.239411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.239411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.309028 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.001 local terms energy: -164.062733 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -547.311365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.311365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022696 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.015 local terms energy: -165.742763 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.090 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -543.403518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.403518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.928167 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.050 local terms energy: -154.634874 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -532.392426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663817 (E_RNA) where: Base-Base interactions energy: -386.395 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.405 local terms energy: -145.864362 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -522.260599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.572320 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.102 local terms energy: -147.314818 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -45.676 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -524.435159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.435159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361186 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.007 local terms energy: -153.185189 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -504.554888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.554888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.822883 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.216 local terms energy: -139.058483 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -514.577857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.577857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.068257 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.008 local terms energy: -150.913478 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -398.539245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.539245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.706228 (E_RNA) where: Base-Base interactions energy: -298.467 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.159 local terms energy: -109.080202 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 9.167 (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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -574.745339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857535 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.026 local terms energy: -163.658856 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -554.352441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.352441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674323 (E_RNA) where: Base-Base interactions energy: -391.056 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.003 local terms energy: -163.615409 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -553.524771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.524771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869050 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.001 local terms energy: -157.840911 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -557.393220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.393220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590444 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.136 local terms energy: -156.911358 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.191 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -522.223682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.223682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.816500 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.076 local terms energy: -148.382527 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -515.690962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.690962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.282030 (E_RNA) where: Base-Base interactions energy: -371.282 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.010 local terms energy: -144.990007 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -47.556 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: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -523.532482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.532482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.076398 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.373 local terms energy: -146.467171 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -504.464150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.464150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.883075 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -133.843 Base-Backbone interact. energy: 0.654 local terms energy: -148.785077 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -506.619570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.619570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.054818 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -138.171 Base-Backbone interact. energy: 0.997 local terms energy: -140.702118 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -403.605341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.605341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.278378 (E_RNA) where: Base-Base interactions energy: -300.122 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.499 local terms energy: -113.657226 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 10.673 (S_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: 365 Temperature: 0.900000 Total energy: -571.743373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889091 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.582 local terms energy: -157.451806 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -564.543577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.543577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.802896 (E_RNA) where: Base-Base interactions energy: -397.196 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.000 local terms energy: -167.606217 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -555.868068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037219 (E_RNA) where: Base-Base interactions energy: -391.506 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.001 local terms energy: -164.529929 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.841 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -528.398255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.398255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.483487 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.005 local terms energy: -146.925775 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -45.874 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -530.999364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.999364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306541 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.001 local terms energy: -150.280950 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -529.363460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.363460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.773268 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.068 local terms energy: -147.410643 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -502.285648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.285648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.451379 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -139.869 Base-Backbone interact. energy: 0.213 local terms energy: -142.168839 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -498.241613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.526539 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.647 local terms energy: -131.233817 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -44.107 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -491.329875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.662165 (E_RNA) where: Base-Base interactions energy: -354.791 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.006 local terms energy: -138.279611 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -430.384708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.384708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.753532 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -117.635 Base-Backbone interact. energy: -1.561 local terms energy: -115.593266 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -567.198285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.198285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.463084 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.181 local terms energy: -158.263006 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -560.150247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335923 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.002 local terms energy: -158.730055 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -542.804890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.804890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848658 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.051 local terms energy: -156.055941 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -45.672 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -537.713158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.713158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886902 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.013 local terms energy: -144.862697 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.145 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -544.106180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.106180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523144 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.042 local terms energy: -147.570227 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -539.218228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.218228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.330150 (E_RNA) where: Base-Base interactions energy: -382.172 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.001 local terms energy: -157.402597 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -500.716813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.229206 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.144 local terms energy: -142.853638 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -492.655010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.655010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.138208 (E_RNA) where: Base-Base interactions energy: -354.023 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.041 local terms energy: -139.073659 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -42.222 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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -503.283563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.574713 (E_RNA) where: Base-Base interactions energy: -372.185 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.024 local terms energy: -131.366258 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -444.239550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.239550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.212536 (E_RNA) where: Base-Base interactions energy: -337.619 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.119 local terms energy: -110.473668 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 3.973 (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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -564.099227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705609 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.005 local terms energy: -166.279534 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -562.441220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627829 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.004 local terms energy: -158.243454 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -551.420688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981112 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -160.703 Base-Backbone interact. energy: 0.265 local terms energy: -156.578261 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -534.501980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.501980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.696405 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.332 local terms energy: -163.476789 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.801 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: 367 Temperature: 1.100000 Total energy: -539.318654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.318654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541844 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.001 local terms energy: -151.151589 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -519.128054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.128054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.474649 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.596 local terms energy: -148.176675 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -505.369444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.369444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880618 (E_RNA) where: Base-Base interactions energy: -371.027 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.018 local terms energy: -135.724654 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -512.236880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.236880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.492524 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.001 local terms energy: -141.066796 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -496.483672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.483672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.774345 (E_RNA) where: Base-Base interactions energy: -357.399 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.003 local terms energy: -139.372243 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -453.664867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.664867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.514490 (E_RNA) where: Base-Base interactions energy: -343.248 where: short stacking energy: -127.976 Base-Backbone interact. energy: 1.266 local terms energy: -112.532958 where: bonds (distance) C4'-P energy: -8.318 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -567.505160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.505160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623349 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.756 local terms energy: -166.165307 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -547.837008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.837008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.996302 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.001 local terms energy: -151.829150 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -543.276983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506426 (E_RNA) where: Base-Base interactions energy: -383.404 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.918 local terms energy: -159.184158 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -532.561048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717256 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.000 local terms energy: -160.855770 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -522.475792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.475792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.602161 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.046 local terms energy: -144.544352 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -46.980 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -512.944377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.944377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.197820 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.003 local terms energy: -139.391958 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -507.146224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.498714 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.004 local terms energy: -144.975081 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -44.354 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -492.382569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.382569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.962480 (E_RNA) where: Base-Base interactions energy: -364.468 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.597 local terms energy: -127.897367 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -460.001381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.001381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.756720 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -125.775 Base-Backbone interact. energy: -0.196 local terms energy: -110.785899 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -488.581684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.581684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917716 (E_RNA) where: Base-Base interactions energy: -350.332 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.003 local terms energy: -138.582865 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -43.951 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: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -570.769614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.769614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869325 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.001 local terms energy: -166.022170 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.257 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -557.664357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276841 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.001 local terms energy: -152.097992 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.085 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -552.847127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125720 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.002 local terms energy: -162.211852 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -533.706086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.841324 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.218 local terms energy: -160.801525 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.524 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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -539.218580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.218580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.295115 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.006 local terms energy: -153.909986 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -522.116095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.116095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.668247 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.002 local terms energy: -145.173355 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -501.555456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.555456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.758547 (E_RNA) where: Base-Base interactions energy: -366.637 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.197 local terms energy: -135.924938 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -508.141000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.141000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286606 (E_RNA) where: Base-Base interactions energy: -366.064 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.019 local terms energy: -142.204013 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -458.116436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.116436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.793423 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -120.510 Base-Backbone interact. energy: 1.444 local terms energy: -131.689839 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -487.683226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.861515 (E_RNA) where: Base-Base interactions energy: -350.009 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.004 local terms energy: -137.848114 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -48.383 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -559.032260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.032260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234395 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.016 local terms energy: -155.742571 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -565.523313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941177 (E_RNA) where: Base-Base interactions energy: -403.007 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.002 local terms energy: -162.932862 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -545.496220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.717245 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.005 local terms energy: -152.494316 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -537.020094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168028 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.042 local terms energy: -152.511064 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -536.161063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583793 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.000 local terms energy: -152.304904 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.366 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -516.994075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.994075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.113884 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.002 local terms energy: -139.778460 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -520.004563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.004563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168450 (E_RNA) where: Base-Base interactions energy: -376.299 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.009 local terms energy: -143.860045 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -506.991173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.991173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.567410 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.301 local terms energy: -136.866936 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -43.723 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: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -507.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.375229 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -136.542 Base-Backbone interact. energy: 0.402 local terms energy: -135.904506 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -443.333047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.333047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.122985 (E_RNA) where: Base-Base interactions energy: -329.251 where: short stacking energy: -116.389 Base-Backbone interact. energy: 1.300 local terms energy: -116.823752 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -557.313299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.387020 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.074 local terms energy: -152.568455 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -549.525750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724665 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.001 local terms energy: -155.868414 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -550.717306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.717306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404411 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.247 local terms energy: -164.956252 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -548.215716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.215716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.498058 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.041 local terms energy: -156.498169 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.938 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -523.676419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.676419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315503 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.051 local terms energy: -155.890183 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -540.273474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.273474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.293435 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -148.999 Base-Backbone interact. energy: -0.001 local terms energy: -159.794030 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -511.124760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.124760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325893 (E_RNA) where: Base-Base interactions energy: -368.868 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.119 local terms energy: -142.339130 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -472.135712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637185 (E_RNA) where: Base-Base interactions energy: -356.927 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.154 local terms energy: -117.281990 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -488.955200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.955200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514638 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.019 local terms energy: -133.923437 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -450.152875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.152875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.925869 (E_RNA) where: Base-Base interactions energy: -323.045 where: short stacking energy: -122.098 Base-Backbone interact. energy: -1.167 local terms energy: -127.713983 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 1.773 (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: 372 Temperature: 0.900000 Total energy: -563.199144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232937 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.122 local terms energy: -161.649221 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -557.591942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711393 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.214 local terms energy: -159.144952 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -547.640593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.640593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777243 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.001 local terms energy: -149.620620 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -545.372969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.372969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.098665 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.577 local terms energy: -160.014695 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.050 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -537.421495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.421495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.676219 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.445 local terms energy: -155.640325 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -516.649440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.649440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.941386 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.003 local terms energy: -145.684229 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -518.574629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.574629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.798148 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.137 local terms energy: -138.986876 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -465.499159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.499159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.144846 (E_RNA) where: Base-Base interactions energy: -326.519 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.312 local terms energy: -141.313820 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -491.467935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.467935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119091 (E_RNA) where: Base-Base interactions energy: -352.853 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.010 local terms energy: -139.255823 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -449.471939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.471939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.784501 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.091 local terms energy: -119.499508 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -574.127086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.441694 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.036 local terms energy: -166.299680 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.330 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -561.795473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032786 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.003 local terms energy: -159.332619 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -547.271910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805029 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.001 local terms energy: -147.113428 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -540.792145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148519 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.313 local terms energy: -158.957152 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -530.598852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.598852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.006877 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.018 local terms energy: -149.786555 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -528.724446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.724446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.379563 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.405 local terms energy: -147.062767 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -521.390904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.390904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.747646 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.062 local terms energy: -140.788291 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.009 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -492.845963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.845963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.452606 (E_RNA) where: Base-Base interactions energy: -357.275 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.225 local terms energy: -135.952856 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -504.873362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.873362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.302420 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.578 local terms energy: -127.246589 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -428.539959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.539959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.203630 (E_RNA) where: Base-Base interactions energy: -326.776 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.347 local terms energy: -104.497646 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -563.086987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262549 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.021 local terms energy: -159.740619 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -563.496037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.698668 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.243 local terms energy: -158.295460 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -538.419298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.419298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576725 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.006 local terms energy: -144.432705 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -550.365054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584719 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.632 local terms energy: -157.901958 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.329 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -539.244177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.519909 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.001 local terms energy: -152.553306 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -527.400270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.248430 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.188 local terms energy: -151.018674 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -509.271165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619460 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.537 local terms energy: -142.855642 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -510.362093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.973015 (E_RNA) where: Base-Base interactions energy: -371.834 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.003 local terms energy: -139.135826 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -44.629 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -487.463027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.463027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.344837 (E_RNA) where: Base-Base interactions energy: -348.517 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.001 local terms energy: -140.224043 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -438.573362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.573362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.915067 (E_RNA) where: Base-Base interactions energy: -336.793 where: short stacking energy: -130.725 Base-Backbone interact. energy: 0.167 local terms energy: -104.289628 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -567.265614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446325 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.001 local terms energy: -157.905305 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.492 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: 375 Temperature: 0.950000 Total energy: -556.423558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606209 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.280 local terms energy: -161.331672 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -548.684941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.684941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724036 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.312 local terms energy: -152.639968 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -539.857362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.857362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.165298 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.060 local terms energy: -158.138503 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.149 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -529.433653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.433653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650284 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.001 local terms energy: -151.197169 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -527.263354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865174 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.019 local terms energy: -150.402916 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -510.521581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.521581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.505379 (E_RNA) where: Base-Base interactions energy: -370.818 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.083 local terms energy: -140.949704 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -502.133628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.133628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.711457 (E_RNA) where: Base-Base interactions energy: -367.160 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.582 local terms energy: -135.420716 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -489.185964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.185964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.118831 (E_RNA) where: Base-Base interactions energy: -356.475 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.007 local terms energy: -133.636503 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -392.333749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.333749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.059911 (E_RNA) where: Base-Base interactions energy: -283.174 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.154 local terms energy: -115.497861 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -560.205528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312674 (E_RNA) where: Base-Base interactions energy: -401.094 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.578 local terms energy: -158.641187 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -561.397151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689356 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.000 local terms energy: -170.210746 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -547.472287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.603603 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -151.869 Base-Backbone interact. energy: -1.041 local terms energy: -152.715502 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -543.470145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779699 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.000 local terms energy: -158.755060 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.310 (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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -528.092635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.620362 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.055 local terms energy: -141.736781 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -44.787 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -525.445288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.445288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.553658 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.011 local terms energy: -151.042362 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -504.030607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.030607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.268686 (E_RNA) where: Base-Base interactions energy: -369.845 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.136 local terms energy: -134.287167 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -507.335671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.335671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.181709 (E_RNA) where: Base-Base interactions energy: -366.322 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.001 local terms energy: -142.057501 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -487.262702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.262702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473938 (E_RNA) where: Base-Base interactions energy: -355.087 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.006 local terms energy: -133.380937 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -391.955743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.955743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.828505 (E_RNA) where: Base-Base interactions energy: -294.463 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.247 local terms energy: -104.118139 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -565.060669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.060669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578725 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.008 local terms energy: -164.113004 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -558.377756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.441508 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.001 local terms energy: -165.948326 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -540.274167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.639017 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.090 local terms energy: -155.882741 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -544.970599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.970599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.240989 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.011 local terms energy: -154.960608 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.727 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -526.538803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.538803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.904180 (E_RNA) where: Base-Base interactions energy: -376.444 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.124 local terms energy: -150.335937 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -525.607851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.607851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.716207 (E_RNA) where: Base-Base interactions energy: -378.703 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.165 local terms energy: -147.833107 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -516.007008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.007008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.341557 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -140.822 Base-Backbone interact. energy: -0.934 local terms energy: -146.182361 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -46.139 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -507.371513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.371513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.053606 (E_RNA) where: Base-Base interactions energy: -367.531 where: short stacking energy: -141.193 Base-Backbone interact. energy: -0.001 local terms energy: -140.521782 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -501.103108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.103108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.463853 (E_RNA) where: Base-Base interactions energy: -359.583 where: short stacking energy: -133.007 Base-Backbone interact. energy: 0.352 local terms energy: -142.364120 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -433.717764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.717764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.389268 (E_RNA) where: Base-Base interactions energy: -318.767 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.745 local terms energy: -122.120483 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -568.535494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.535494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807420 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.001 local terms energy: -165.607203 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -565.066221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230847 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.579 local terms energy: -165.734008 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -552.937965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.937965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.433139 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.409 local terms energy: -167.650658 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -534.286490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.286490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.340504 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.057 local terms energy: -146.440013 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -46.434 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -537.057853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.057853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241621 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.139 local terms energy: -154.704446 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -45.011 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -518.129912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.129912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.420703 (E_RNA) where: Base-Base interactions energy: -378.750 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.275 local terms energy: -140.686418 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -501.384304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.384304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.605649 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.809 local terms energy: -145.024090 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -43.497 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: 378 Temperature: 1.250000 Total energy: -510.580289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.580289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.483486 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.163 local terms energy: -145.106290 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -493.397390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.397390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.585152 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.035 local terms energy: -127.024599 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -461.717556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.717556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.486602 (E_RNA) where: Base-Base interactions energy: -332.989 where: short stacking energy: -120.029 Base-Backbone interact. energy: 0.078 local terms energy: -130.575281 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -566.424067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721847 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.000 local terms energy: -161.396446 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.805 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -555.912776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436911 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.239 local terms energy: -161.802710 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -546.519073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.519073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679582 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.001 local terms energy: -159.752102 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -531.346522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674266 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.049 local terms energy: -146.857103 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -525.396534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.396534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.540315 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.178 local terms energy: -159.714354 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -510.326485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.326485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.942902 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.345 local terms energy: -141.340036 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -505.754886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.754886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.261212 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.002 local terms energy: -144.347605 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -503.100790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.100790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.566965 (E_RNA) where: Base-Base interactions energy: -373.254 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.147 local terms energy: -131.049583 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -491.467172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.467172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.931561 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.201 local terms energy: -136.504971 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -497.487195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.487195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142359 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.284 local terms energy: -134.731912 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -43.962 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -561.784790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.999678 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.156 local terms energy: -166.088171 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -46.879 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -547.648655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.648655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.411747 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.071 local terms energy: -159.512356 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -541.056694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128990 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.006 local terms energy: -152.222686 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -540.975306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.975306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187336 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.002 local terms energy: -152.396586 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.836 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -545.767990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.767990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915564 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.914 local terms energy: -161.870024 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -512.264458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.264458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.291233 (E_RNA) where: Base-Base interactions energy: -375.294 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.016 local terms energy: -139.082759 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -520.272268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.730545 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.005 local terms energy: -148.039545 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -45.079 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -514.461319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.461319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.655366 (E_RNA) where: Base-Base interactions energy: -365.363 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.237 local terms energy: -149.311894 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -488.659732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.659732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.922581 (E_RNA) where: Base-Base interactions energy: -357.572 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.011 local terms energy: -131.338978 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -42.540 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -491.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.215484 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.037 local terms energy: -127.455351 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -45.498 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -567.561525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.561525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641307 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.003 local terms energy: -165.741698 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -543.503559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.679485 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.002 local terms energy: -159.488691 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -548.380709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.380709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.585237 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.104 local terms energy: -146.593993 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -535.091396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.091396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.549070 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.013 local terms energy: -154.372068 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -525.099126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537050 (E_RNA) where: Base-Base interactions energy: -392.033 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.003 local terms energy: -133.501355 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -517.592701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.592701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.752112 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.079 local terms energy: -140.096851 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -46.066 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: 381 Temperature: 1.200000 Total energy: -502.516135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.516135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.072377 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.005 local terms energy: -127.082306 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -503.842203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.377631 (E_RNA) where: Base-Base interactions energy: -360.260 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.272 local terms energy: -143.846326 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -515.303695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.303695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.490964 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.587 local terms energy: -144.351171 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -511.610657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.610657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808495 (E_RNA) where: Base-Base interactions energy: -381.168 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.010 local terms energy: -130.630615 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -564.787075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.787075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134315 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.633 local terms energy: -168.642046 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.830 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -555.467611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.467611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620046 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.055 local terms energy: -161.778396 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -537.701156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.701156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.193147 (E_RNA) where: Base-Base interactions energy: -378.858 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.109 local terms energy: -159.225995 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -531.648559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.219491 (E_RNA) where: Base-Base interactions energy: -385.956 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.000 local terms energy: -146.263341 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -530.397947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.397947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881885 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.019 local terms energy: -150.175045 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -520.294993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.294993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.968746 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.044 local terms energy: -144.926231 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -45.125 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -499.652291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.652291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.436434 (E_RNA) where: Base-Base interactions energy: -374.056 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.003 local terms energy: -126.377762 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -503.269477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.269477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.770825 (E_RNA) where: Base-Base interactions energy: -369.675 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.882 local terms energy: -133.214381 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -494.123670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.185703 (E_RNA) where: Base-Base interactions energy: -363.797 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.691 local terms energy: -130.698453 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -474.327067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.327067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614076 (E_RNA) where: Base-Base interactions energy: -347.600 where: short stacking energy: -130.425 Base-Backbone interact. energy: 0.114 local terms energy: -127.127457 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -44.202 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -563.904132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061630 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.003 local terms energy: -169.614192 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -552.047007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298911 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.008 local terms energy: -162.881997 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -560.915683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.915683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.267445 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.000 local terms energy: -165.304161 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.693 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: 383 Temperature: 1.050000 Total energy: -534.861973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.861973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267264 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.003 local terms energy: -154.669367 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -45.360 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -541.496885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.496885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.600505 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -154.037 Base-Backbone interact. energy: 1.000 local terms energy: -156.458582 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.187 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -525.317933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.317933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685704 (E_RNA) where: Base-Base interactions energy: -380.464 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.001 local terms energy: -145.220495 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -528.815409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.815409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986950 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.002 local terms energy: -142.421711 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -46.423 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -507.437759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.437759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672333 (E_RNA) where: Base-Base interactions energy: -362.523 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.001 local terms energy: -145.148631 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -483.634788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.634788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.884773 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.093 local terms energy: -126.266839 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -476.184942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.184942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.881595 (E_RNA) where: Base-Base interactions energy: -344.279 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.179 local terms energy: -132.422909 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -43.338 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: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -563.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018485 (E_RNA) where: Base-Base interactions energy: -398.908 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.158 local terms energy: -164.952587 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -565.690369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849892 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.022 local terms energy: -158.831761 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -547.123979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.123979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276845 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.172 local terms energy: -158.232944 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -549.320451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336664 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.361 local terms energy: -152.169489 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -527.878151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.941067 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.011 local terms energy: -136.763921 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -523.733823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222171 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.021 local terms energy: -153.335180 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -515.736014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.736014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.205219 (E_RNA) where: Base-Base interactions energy: -373.116 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.299 local terms energy: -142.790385 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.891 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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -505.738592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.738592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.216744 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.009 local terms energy: -141.645682 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -42.459 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -450.858665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.858665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958557 (E_RNA) where: Base-Base interactions energy: -343.978 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.357 local terms energy: -106.623003 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -495.818851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.696200 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.790 local terms energy: -134.889255 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -573.229851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447483 (E_RNA) where: Base-Base interactions energy: -403.930 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.002 local terms energy: -169.515947 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -566.281742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406411 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.588 local terms energy: -163.257956 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -553.532936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.532936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.671036 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.007 local terms energy: -157.235214 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -46.904 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -542.017100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.068694 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.019 local terms energy: -148.335690 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -44.649 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -529.846203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449233 (E_RNA) where: Base-Base interactions energy: -381.356 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.004 local terms energy: -149.089153 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -517.582894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.825364 (E_RNA) where: Base-Base interactions energy: -373.777 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.001 local terms energy: -144.047749 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -516.753531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.753531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.991900 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.003 local terms energy: -136.511413 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -476.858842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.858842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.242836 (E_RNA) where: Base-Base interactions energy: -350.118 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.751 local terms energy: -126.718767 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -503.357903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.357903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.045921 (E_RNA) where: Base-Base interactions energy: -360.554 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.010 local terms energy: -143.999073 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -490.484699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.484699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804229 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.016 local terms energy: -126.714952 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -572.617552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.617552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989964 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.002 local terms energy: -168.321881 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -552.930856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184704 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.003 local terms energy: -159.976458 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.169 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: 386 Temperature: 1.000000 Total energy: -545.051916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.051916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167925 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.002 local terms energy: -161.666929 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -540.367167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.367167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.961314 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.006 local terms energy: -157.732139 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -528.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.994520 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.020 local terms energy: -155.213416 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -528.176400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.675771 (E_RNA) where: Base-Base interactions energy: -383.542 where: short stacking energy: -148.716 Base-Backbone interact. energy: 2.146 local terms energy: -147.279824 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -497.075527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.075527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.659207 (E_RNA) where: Base-Base interactions energy: -357.443 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.034 local terms energy: -140.594186 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -501.803554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.803554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.804208 (E_RNA) where: Base-Base interactions energy: -362.877 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.068 local terms energy: -139.859350 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -493.878471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.166318 (E_RNA) where: Base-Base interactions energy: -353.869 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.055 local terms energy: -140.242147 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -495.955133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.955133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.313130 (E_RNA) where: Base-Base interactions energy: -358.605 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.011 local terms energy: -137.697430 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -44.736 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -563.626375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.626375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639179 (E_RNA) where: Base-Base interactions energy: -400.404 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.002 local terms energy: -163.233005 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -556.804072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.804072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174286 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.003 local terms energy: -158.378215 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -540.936952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.936952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391200 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.184 local terms energy: -153.054779 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -542.949874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.949874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161072 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.002 local terms energy: -157.367673 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -46.064 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: 387 Temperature: 1.100000 Total energy: -537.438137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.675366 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.591 local terms energy: -152.642225 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -523.692531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.692531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.971866 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -140.203 Base-Backbone interact. energy: -0.142 local terms energy: -152.332484 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -483.818261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.818261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.139968 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.003 local terms energy: -129.827902 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -517.751637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.155590 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.025 local terms energy: -141.954976 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -45.137 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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -491.478925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.478925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843915 (E_RNA) where: Base-Base interactions energy: -344.719 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.578 local terms energy: -149.069983 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -508.766747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.766747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.138359 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.598 local terms energy: -138.395459 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -567.281937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.281937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498070 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.001 local terms energy: -167.959307 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -558.506973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.506973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843856 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.002 local terms energy: -159.549694 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -543.813300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.813300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888599 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.359 local terms energy: -146.558582 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.147 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -543.553566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.553566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.791713 (E_RNA) where: Base-Base interactions energy: -381.795 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.002 local terms energy: -162.504489 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -528.391112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.391112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.654607 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.055 local terms energy: -146.621798 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -528.658255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.658255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.730741 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.001 local terms energy: -144.946398 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -45.010 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -481.926207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.926207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.224203 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.882 local terms energy: -130.012822 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -504.131016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.131016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.209584 (E_RNA) where: Base-Base interactions energy: -357.526 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.009 local terms energy: -146.674027 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -47.078 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -511.486389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.486389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.376163 (E_RNA) where: Base-Base interactions energy: -360.589 where: short stacking energy: -139.521 Base-Backbone interact. energy: -0.468 local terms energy: -151.318456 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -44.934 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -492.721413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.721413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352498 (E_RNA) where: Base-Base interactions energy: -354.961 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.014 local terms energy: -138.467635 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -564.753159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006106 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.004 local terms energy: -169.527954 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -549.121715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.121715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.527129 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.048 local terms energy: -162.652404 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -543.432412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528541 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.005 local terms energy: -156.931315 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -545.566100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.566100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285647 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.233 local terms energy: -163.518345 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -519.060457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.060457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.616011 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.291 local terms energy: -147.211568 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -44.566 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -520.801948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366171 (E_RNA) where: Base-Base interactions energy: -373.372 where: short stacking energy: -145.607 Base-Backbone interact. energy: -0.001 local terms energy: -147.993447 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -490.060042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.060042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875413 (E_RNA) where: Base-Base interactions energy: -349.823 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.004 local terms energy: -142.496917 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -499.843065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.843065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.223977 (E_RNA) where: Base-Base interactions energy: -355.958 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.002 local terms energy: -144.264200 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -501.655356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.024786 (E_RNA) where: Base-Base interactions energy: -367.443 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.004 local terms energy: -135.782021 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -483.904555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.904555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.292200 (E_RNA) where: Base-Base interactions energy: -355.092 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.002 local terms energy: -129.198679 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -564.344112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684382 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.412 local terms energy: -172.907292 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -561.023214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.023214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317198 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.001 local terms energy: -164.095241 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -551.227796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.406998 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.489 local terms energy: -151.101922 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -542.427018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.427018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471625 (E_RNA) where: Base-Base interactions energy: -384.662 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.075 local terms energy: -157.733885 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -516.316185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.316185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617066 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -144.202 Base-Backbone interact. energy: -0.043 local terms energy: -139.744421 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.391 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -523.080762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.080762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499739 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -136.567 Base-Backbone interact. energy: -0.002 local terms energy: -154.942547 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -44.177 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -495.117073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.117073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593227 (E_RNA) where: Base-Base interactions energy: -354.087 where: short stacking energy: -133.819 Base-Backbone interact. energy: -0.150 local terms energy: -141.356145 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -501.319786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.319786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.128310 (E_RNA) where: Base-Base interactions energy: -372.329 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.001 local terms energy: -129.797621 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -503.494365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.494365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.805111 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.172 local terms energy: -137.705510 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -462.582360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.582360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.729313 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.037 local terms energy: -125.565383 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -564.124401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.355888 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.004 local terms energy: -174.032248 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -47.723 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -553.117307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214567 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.003 local terms energy: -163.048597 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -551.969657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354393 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -156.911 Base-Backbone interact. energy: 0.424 local terms energy: -159.059439 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -534.139442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.139442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.594918 (E_RNA) where: Base-Base interactions energy: -388.480 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.014 local terms energy: -146.101560 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -49.144 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -513.688750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.688750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941322 (E_RNA) where: Base-Base interactions energy: -367.728 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.164 local terms energy: -146.049979 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -511.709242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.709242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.090160 (E_RNA) where: Base-Base interactions energy: -366.591 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.001 local terms energy: -145.538948 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -500.022483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.022483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.490092 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.309 local terms energy: -140.388200 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -517.479674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.479674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.718616 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.059 local terms energy: -140.703145 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -500.098308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.098308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.461159 (E_RNA) where: Base-Base interactions energy: -362.918 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.002 local terms energy: -137.541258 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -457.248412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.248412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.421857 (E_RNA) where: Base-Base interactions energy: -332.197 where: short stacking energy: -129.142 Base-Backbone interact. energy: -0.322 local terms energy: -130.902561 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 6.173 (S_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: 392 Temperature: 0.900000 Total energy: -561.133350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371454 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.007 local terms energy: -162.553182 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -562.014441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.014441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265291 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -163.864882 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -545.670488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170011 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.002 local terms energy: -154.589932 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -537.123467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.251908 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.708 local terms energy: -148.314090 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -47.961 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -531.380858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.320351 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.164 local terms energy: -149.097128 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -521.833386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.185611 (E_RNA) where: Base-Base interactions energy: -373.399 where: short stacking energy: -145.924 Base-Backbone interact. energy: 0.587 local terms energy: -149.373744 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -44.192 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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -516.861721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.861721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.577842 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.002 local terms energy: -148.137924 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -495.360242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.360242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.195451 (E_RNA) where: Base-Base interactions energy: -346.770 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.006 local terms energy: -150.068592 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -477.810087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.810087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.091620 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.769 local terms energy: -129.657749 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -486.318696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.318696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.216319 (E_RNA) where: Base-Base interactions energy: -358.656 where: short stacking energy: -138.390 Base-Backbone interact. energy: 2.504 local terms energy: -131.064101 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -562.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799525 (E_RNA) where: Base-Base interactions energy: -395.640 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.001 local terms energy: -167.751839 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -559.816837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.978570 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.008 local terms energy: -164.484105 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -50.464 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -552.896208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970602 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.632 local terms energy: -162.804368 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -49.017 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -537.906582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.044392 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.075 local terms energy: -155.474105 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.059 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: 393 Temperature: 1.100000 Total energy: -531.739119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.739119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.982913 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.534 local terms energy: -149.686372 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -514.765379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.765379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.000495 (E_RNA) where: Base-Base interactions energy: -372.721 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.021 local terms energy: -142.259009 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -512.817053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.817053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.098305 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -145.704 Base-Backbone interact. energy: -1.070 local terms energy: -140.265744 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -489.889208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420359 (E_RNA) where: Base-Base interactions energy: -351.192 where: short stacking energy: -131.514 Base-Backbone interact. energy: 1.005 local terms energy: -140.233629 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -490.282732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.796607 (E_RNA) where: Base-Base interactions energy: -355.631 where: short stacking energy: -135.634 Base-Backbone interact. energy: 3.328 local terms energy: -138.557007 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -500.497433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.497433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.929596 (E_RNA) where: Base-Base interactions energy: -347.353 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.012 local terms energy: -153.563952 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -562.209354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.209354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537272 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.331 local terms energy: -161.202143 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -565.031846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.031846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229440 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.002 local terms energy: -160.258626 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -550.212160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.212160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377003 (E_RNA) where: Base-Base interactions energy: -393.510 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.004 local terms energy: -156.862314 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -46.676 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -545.982296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.905095 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.338 local terms energy: -160.668974 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -513.374778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.374778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.270500 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.146 local terms energy: -131.027290 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -518.412931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.412931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740546 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.187 local terms energy: -148.029291 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -504.580410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.580410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.078294 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.006 local terms energy: -144.215927 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -476.979796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.422294 (E_RNA) where: Base-Base interactions energy: -350.677 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.237 local terms energy: -127.850394 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -503.425127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.425127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.806037 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.002 local terms energy: -138.714996 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.760 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -457.177901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.177901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.985865 (E_RNA) where: Base-Base interactions energy: -322.419 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.010 local terms energy: -135.556783 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -36.029 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -574.242603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337048 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.001 local terms energy: -160.312066 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.412 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: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -566.128246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340865 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.002 local terms energy: -158.890518 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -548.112535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384616 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.214 local terms energy: -157.811540 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -525.278812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.871964 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -141.647 Base-Backbone interact. energy: -0.065 local terms energy: -142.669873 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -524.559007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.559007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.900271 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.001 local terms energy: -150.865681 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -502.896885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.896885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.976046 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.294 local terms energy: -135.799697 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -520.561587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.561587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311283 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.735 local terms energy: -141.350090 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -513.724588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.724588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047884 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.007 local terms energy: -132.878678 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -47.429 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: 395 Temperature: 1.300000 Total energy: -470.537299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.537299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.777827 (E_RNA) where: Base-Base interactions energy: -351.856 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.470 local terms energy: -127.428705 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -456.448603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.448603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.346331 (E_RNA) where: Base-Base interactions energy: -330.064 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.093 local terms energy: -127.189295 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -557.422959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.422959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.919550 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -156.134 Base-Backbone interact. energy: 0.018 local terms energy: -164.912111 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -556.485817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901221 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.009 local terms energy: -158.812081 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -545.891217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.891217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.593884 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.000 local terms energy: -162.979393 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -521.643512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.643512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.929394 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.021 local terms energy: -146.688722 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -506.546480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.546480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.836086 (E_RNA) where: Base-Base interactions energy: -370.776 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.306 local terms energy: -135.754557 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -40.748 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -518.896826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.360380 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -143.315 Base-Backbone interact. energy: 0.891 local terms energy: -141.768875 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -44.591 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -512.306812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.306812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.699652 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -132.738 Base-Backbone interact. energy: -0.047 local terms energy: -150.781106 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -500.404354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906025 (E_RNA) where: Base-Base interactions energy: -364.867 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.970 local terms energy: -135.068832 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -43.077 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -499.662189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.662189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.391509 (E_RNA) where: Base-Base interactions energy: -357.118 where: short stacking energy: -137.219 Base-Backbone interact. energy: 2.543 local terms energy: -150.351965 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -440.949600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.949600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.009350 (E_RNA) where: Base-Base interactions energy: -314.725 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.046 local terms energy: -128.238406 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -560.931650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950180 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.022 local terms energy: -159.114922 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -555.576399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654537 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.003 local terms energy: -158.616021 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -548.031508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.031508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.364027 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.042 local terms energy: -152.502670 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -526.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.519463 (E_RNA) where: Base-Base interactions energy: -377.958 where: short stacking energy: -146.018 Base-Backbone interact. energy: -0.021 local terms energy: -148.924879 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -524.072101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.072101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.203290 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.110 local terms energy: -144.432507 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -527.680332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.256083 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.583 local terms energy: -155.051236 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -499.525819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.525819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.724676 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.085 local terms energy: -139.211657 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -493.508876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.508876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262448 (E_RNA) where: Base-Base interactions energy: -367.610 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.042 local terms energy: -129.397148 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -485.367151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.367151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.737030 (E_RNA) where: Base-Base interactions energy: -360.209 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.116 local terms energy: -125.411365 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -42.289 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -460.583787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.583787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.100107 (E_RNA) where: Base-Base interactions energy: -353.180 where: short stacking energy: -126.520 Base-Backbone interact. energy: -0.013 local terms energy: -110.746557 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -567.934814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.934814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233836 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.295 local terms energy: -163.499510 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -563.917460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160565 (E_RNA) where: Base-Base interactions energy: -403.403 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.941076 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -528.972874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.972874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.491667 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.012 local terms energy: -149.250074 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.613 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -536.664397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.664397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.732530 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.065 local terms energy: -145.403200 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -510.837391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.837391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.772668 (E_RNA) where: Base-Base interactions energy: -368.761 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.099 local terms energy: -144.506190 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -528.268336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.268336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.679625 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.196 local terms energy: -148.793205 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -481.773879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.324503 (E_RNA) where: Base-Base interactions energy: -337.457 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.152 local terms energy: -144.715515 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -509.281314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.281314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.585189 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.045 local terms energy: -133.279847 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -499.329772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.903963 (E_RNA) where: Base-Base interactions energy: -361.229 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.594 local terms energy: -138.081373 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -444.934335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.934335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.577240 (E_RNA) where: Base-Base interactions energy: -324.752 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.464 local terms energy: -120.849885 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -568.785804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138245 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.005 local terms energy: -168.766655 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -557.605612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.664564 (E_RNA) where: Base-Base interactions energy: -394.437 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.035 local terms energy: -163.191777 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -531.702925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.702925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.197451 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.306 local terms energy: -147.202216 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -538.370782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.370782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594089 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.046 local terms energy: -158.588766 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -518.005662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.005662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201508 (E_RNA) where: Base-Base interactions energy: -370.580 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.018 local terms energy: -147.603656 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -46.782 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -516.563402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.563402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.641919 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.090 local terms energy: -141.328133 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -487.645890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.914191 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -139.042 Base-Backbone interact. energy: 2.048 local terms energy: -122.916831 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -501.630084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.047924 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -133.652 Base-Backbone interact. energy: -0.614 local terms energy: -139.129013 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -41.893 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -500.348648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.348648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418146 (E_RNA) where: Base-Base interactions energy: -361.684 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.104 local terms energy: -138.629590 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -433.232254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.232254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.070529 (E_RNA) where: Base-Base interactions energy: -315.130 where: short stacking energy: -108.929 Base-Backbone interact. energy: 3.808 local terms energy: -123.182407 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -562.335418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.335418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821763 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.009 local terms energy: -168.498328 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.159 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -554.798409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.798409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428508 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.014 local terms energy: -156.160899 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -539.795728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145687 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.165 local terms energy: -154.395093 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -535.387793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.614558 (E_RNA) where: Base-Base interactions energy: -377.167 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.018 local terms energy: -159.139112 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.227 (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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -529.521336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.521336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664599 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -144.649 Base-Backbone interact. energy: 0.148 local terms energy: -147.147093 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -520.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.121961 (E_RNA) where: Base-Base interactions energy: -372.429 where: short stacking energy: -138.009 Base-Backbone interact. energy: 0.513 local terms energy: -149.205659 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -498.837687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.837687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.510318 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.004 local terms energy: -140.895844 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -498.063625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.063625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.440920 (E_RNA) where: Base-Base interactions energy: -361.427 where: short stacking energy: -140.363 Base-Backbone interact. energy: 1.217 local terms energy: -138.231198 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -468.142624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.142624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.814335 (E_RNA) where: Base-Base interactions energy: -346.530 where: short stacking energy: -127.747 Base-Backbone interact. energy: -0.573 local terms energy: -126.711620 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -424.369470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.369470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.367513 (E_RNA) where: Base-Base interactions energy: -308.104 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.193 local terms energy: -118.149028 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -563.584056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.584056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001197 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.001 local terms energy: -159.752812 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -553.669798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029773 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.057 local terms energy: -165.828334 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -546.637195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.704991 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.117 local terms energy: -154.527854 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -550.714346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333588 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.006 local terms energy: -167.398653 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.687 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -529.507981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.507981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.942147 (E_RNA) where: Base-Base interactions energy: -382.807 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.046 local terms energy: -147.524414 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -523.163079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.163079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.753776 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.013 local terms energy: -155.635244 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -46.618 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -505.008233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.008233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513593 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.171 local terms energy: -127.604678 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -496.487675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.487675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.866072 (E_RNA) where: Base-Base interactions energy: -356.822 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.003 local terms energy: -140.226729 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -492.039205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.039205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.473143 (E_RNA) where: Base-Base interactions energy: -353.056 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.019 local terms energy: -139.398401 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -47.212 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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -399.514195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.514195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.623006 (E_RNA) where: Base-Base interactions energy: -288.717 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.131 local terms energy: -119.775090 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 9.109 (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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -560.412024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.711015 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.133 local terms energy: -165.725115 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.953 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -559.674174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743302 (E_RNA) where: Base-Base interactions energy: -398.828 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.074517 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -535.068422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.068422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.546614 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.499 local terms energy: -154.571989 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -45.545 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -532.330928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.330928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.480528 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.002 local terms energy: -151.504770 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -525.114425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.114425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.468450 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -144.779 Base-Backbone interact. energy: 0.256 local terms energy: -147.204790 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -531.329135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.639758 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.001 local terms energy: -142.268958 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -525.341007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.706450 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.057 local terms energy: -151.867407 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -494.853734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.853734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.988998 (E_RNA) where: Base-Base interactions energy: -363.043 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.212 local terms energy: -132.733868 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -497.880631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317638 (E_RNA) where: Base-Base interactions energy: -363.070 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.009 local terms energy: -135.401362 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -420.287866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.287866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.599784 (E_RNA) where: Base-Base interactions energy: -299.851 where: short stacking energy: -116.081 Base-Backbone interact. energy: 0.345 local terms energy: -123.093284 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -567.155423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407171 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.028 local terms energy: -163.738825 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.008 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -562.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782802 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -161.871 Base-Backbone interact. energy: 2.061 local terms energy: -164.717506 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -47.771 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -535.324615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.324615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668520 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.041 local terms energy: -152.548245 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -537.872965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.311711 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.082 local terms energy: -157.677043 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -533.912389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.912389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.375917 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -147.958 Base-Backbone interact. energy: 0.077 local terms energy: -158.630802 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -516.998398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.998398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518673 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.044 local terms energy: -141.946705 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -522.656834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.656834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021825 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.302 local terms energy: -141.976144 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -505.117097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.117097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.733558 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.651 local terms energy: -142.107346 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -504.333123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.333123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.727688 (E_RNA) where: Base-Base interactions energy: -365.728 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.129 local terms energy: -138.982807 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -407.812080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.812080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.150460 (E_RNA) where: Base-Base interactions energy: -306.765 where: short stacking energy: -110.665 Base-Backbone interact. energy: 0.140 local terms energy: -104.631179 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -566.692989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.731014 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.921 local terms energy: -167.001678 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.336 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -554.377816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.538959 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.002 local terms energy: -164.003011 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -551.008851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.008851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481798 (E_RNA) where: Base-Base interactions energy: -393.451 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.001 local terms energy: -158.030126 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -542.144859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.144859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937291 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.018 local terms energy: -154.061119 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -533.594029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806304 (E_RNA) where: Base-Base interactions energy: -376.192 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.009 local terms energy: -158.728137 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -527.049304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.423149 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.031 local terms energy: -144.355600 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -513.685772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.685772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915128 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.033 local terms energy: -141.233649 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.482 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -493.465302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.701501 (E_RNA) where: Base-Base interactions energy: -346.202 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.132 local terms energy: -147.367391 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -42.959 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -490.241996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.241996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.911145 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -136.826 Base-Backbone interact. energy: 1.643 local terms energy: -130.438201 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -421.067577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.067577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629522 (E_RNA) where: Base-Base interactions energy: -290.572 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.163 local terms energy: -133.894183 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -554.885861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.108965 (E_RNA) where: Base-Base interactions energy: -394.506 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.254 local terms energy: -160.349366 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -563.773321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179561 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.001 local terms energy: -162.050093 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.610 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -545.030330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.030330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.081076 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.001 local terms energy: -153.304770 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -537.317732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.317732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.407020 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.242 local terms energy: -152.074376 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -538.123100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.354035 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.253 local terms energy: -149.746497 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -517.650854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.650854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.915838 (E_RNA) where: Base-Base interactions energy: -375.331 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.060 local terms energy: -142.677057 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -513.328202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.328202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096021 (E_RNA) where: Base-Base interactions energy: -375.888 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.249 local terms energy: -137.958631 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -508.364551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.364551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901084 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.146 local terms energy: -150.875162 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -46.078 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -490.944652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.944652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.718094 (E_RNA) where: Base-Base interactions energy: -363.962 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.014 local terms energy: -127.742009 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -440.903742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.641600 (E_RNA) where: Base-Base interactions energy: -313.812 where: short stacking energy: -116.533 Base-Backbone interact. energy: 1.125 local terms energy: -129.954142 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -563.776916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.776916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988957 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.009 local terms energy: -162.457365 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -552.113563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.113563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463237 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.012 local terms energy: -161.975835 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.350 (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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -550.095963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.546661 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.004 local terms energy: -163.386773 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -542.570327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.570327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779096 (E_RNA) where: Base-Base interactions energy: -391.332 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.055 local terms energy: -151.392373 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.566 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: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -531.905319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.905319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.949692 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.004 local terms energy: -146.189154 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.094 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -528.590427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.590427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891664 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.023 local terms energy: -155.411542 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -518.787828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.787828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.149980 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.246 local terms energy: -144.499131 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -506.461087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.461087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.983581 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -139.502 Base-Backbone interact. energy: 0.236 local terms energy: -134.061564 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.193 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -442.256503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.256503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.946835 (E_RNA) where: Base-Base interactions energy: -317.351 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.049 local terms energy: -125.546206 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -485.655573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.655573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.769467 (E_RNA) where: Base-Base interactions energy: -355.881 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.061 local terms energy: -129.827503 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -44.404 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: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -569.038227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.501368 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.006 local terms energy: -166.510693 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -52.063 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -560.824460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.824460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980916 (E_RNA) where: Base-Base interactions energy: -397.575 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.004 local terms energy: -163.549139 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -551.811362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.923736 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.004 local terms energy: -155.869657 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -538.689886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.689886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.738524 (E_RNA) where: Base-Base interactions energy: -383.315 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.002 local terms energy: -155.421341 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -533.149789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.149789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422638 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.067 local terms energy: -151.066607 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -516.060465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.060465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510130 (E_RNA) where: Base-Base interactions energy: -364.819 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.599 local terms energy: -151.526671 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -507.470921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.470921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.224851 (E_RNA) where: Base-Base interactions energy: -367.576 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.115 local terms energy: -140.534006 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -43.419 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -504.885880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.258503 (E_RNA) where: Base-Base interactions energy: -355.778 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.195 local terms energy: -149.386902 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -430.059635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.059635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.539572 (E_RNA) where: Base-Base interactions energy: -310.149 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.074 local terms energy: -122.315632 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -31.650 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -491.117397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.117397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.335497 (E_RNA) where: Base-Base interactions energy: -345.323 where: short stacking energy: -135.336 Base-Backbone interact. energy: -0.098 local terms energy: -147.511443 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -556.124048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.124048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368687 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.003 local terms energy: -161.431295 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -553.870831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.982650 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.014 local terms energy: -166.854441 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -535.345866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.345866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.485037 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.014 local terms energy: -156.406517 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -42.414 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: 408 Temperature: 1.050000 Total energy: -543.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.264918 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.153 local terms energy: -158.702498 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -530.533200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.533200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023228 (E_RNA) where: Base-Base interactions energy: -382.626 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.007 local terms energy: -148.390047 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -49.522 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -533.630512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.630512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.784684 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.002 local terms energy: -141.590356 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.106 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -495.915405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.915405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.002536 (E_RNA) where: Base-Base interactions energy: -349.952 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.000 local terms energy: -147.050615 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -500.460531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.460531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.950430 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.004 local terms energy: -137.751868 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -484.018892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284281 (E_RNA) where: Base-Base interactions energy: -351.508 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.167 local terms energy: -132.609431 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -406.975309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.170862 (E_RNA) where: Base-Base interactions energy: -297.597 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.125 local terms energy: -112.448449 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 3.196 (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: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -555.054079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597416 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.002 local terms energy: -162.284865 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.375 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -554.587845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.868795 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.036 local terms energy: -157.530773 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -551.420135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513190 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.003 local terms energy: -150.603926 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.470 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -535.934423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.934423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355320 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.286 local terms energy: -150.020708 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -542.589037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179049 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.355 local terms energy: -159.166453 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -44.640 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -492.700312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.700312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.360431 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.254 local terms energy: -126.658532 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -35.981 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -516.923739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.923739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264730 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -143.784 Base-Backbone interact. energy: 2.160 local terms energy: -146.513439 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -491.522344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.027075 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.025 local terms energy: -136.933057 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -499.980289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.980289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.401454 (E_RNA) where: Base-Base interactions energy: -367.594 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.100 local terms energy: -132.708325 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -43.343 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -426.562061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.562061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.737257 (E_RNA) where: Base-Base interactions energy: -314.118 where: short stacking energy: -111.105 Base-Backbone interact. energy: -1.760 local terms energy: -113.859219 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -571.044908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283264 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.000 local terms energy: -166.735278 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.324 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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -556.110408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662153 (E_RNA) where: Base-Base interactions energy: -397.836 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.160 local terms energy: -158.666205 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -51.437 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -556.195806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.195806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335457 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.000 local terms energy: -161.140781 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -526.682296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.682296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921838 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.045 local terms energy: -138.031853 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -532.410986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.410986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.768866 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.013 local terms energy: -149.069648 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -44.402 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: 410 Temperature: 1.150000 Total energy: -502.961272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.961272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.459898 (E_RNA) where: Base-Base interactions energy: -357.929 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.417 local terms energy: -145.113831 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -526.537331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.537331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.671460 (E_RNA) where: Base-Base interactions energy: -374.083 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.013 local terms energy: -152.971712 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -484.263866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.263866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.322506 (E_RNA) where: Base-Base interactions energy: -352.661 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.362 local terms energy: -132.299102 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -510.850692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.850692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048433 (E_RNA) where: Base-Base interactions energy: -379.019 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.003 local terms energy: -132.026707 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -479.148299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.148299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.343806 (E_RNA) where: Base-Base interactions energy: -344.191 where: short stacking energy: -126.405 Base-Backbone interact. energy: -0.001 local terms energy: -135.151268 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -562.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690262 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.013 local terms energy: -157.041041 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.522 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -555.492759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594788 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.006 local terms energy: -159.979655 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.117 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: 411 Temperature: 1.000000 Total energy: -546.379791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.007545 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.020 local terms energy: -158.057491 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -46.670 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -539.445154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.445154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.701762 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.002 local terms energy: -153.962364 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -43.551 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -515.431204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.584074 (E_RNA) where: Base-Base interactions energy: -369.011 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.640 local terms energy: -146.933460 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -517.993955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.993955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.243679 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -140.458 Base-Backbone interact. energy: 1.228 local terms energy: -153.335340 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -502.729477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136614 (E_RNA) where: Base-Base interactions energy: -366.833 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.002 local terms energy: -136.301307 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -503.750617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.750617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.370525 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.002 local terms energy: -149.980547 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -46.824 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -473.173284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.607428 (E_RNA) where: Base-Base interactions energy: -341.012 where: short stacking energy: -132.840 Base-Backbone interact. energy: 1.287 local terms energy: -134.882128 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 1.434 (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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -475.638728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.685550 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.369 local terms energy: -134.221813 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -568.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388438 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.044 local terms energy: -162.237829 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -552.073058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621677 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.003 local terms energy: -158.594402 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.005 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: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -557.884153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.884153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187418 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.000 local terms energy: -163.822843 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -552.219396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.219396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498742 (E_RNA) where: Base-Base interactions energy: -393.624 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.006 local terms energy: -158.868404 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -533.081103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.081103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.360315 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.249 local terms energy: -149.589183 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -525.130921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.130921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.304577 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.013 local terms energy: -148.584026 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -508.397700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.397700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569764 (E_RNA) where: Base-Base interactions energy: -361.685 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.014 local terms energy: -146.871117 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.836 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -495.004949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.004949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.253044 (E_RNA) where: Base-Base interactions energy: -362.687 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.123 local terms energy: -132.443448 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -481.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842897 (E_RNA) where: Base-Base interactions energy: -354.866 where: short stacking energy: -134.169 Base-Backbone interact. energy: 3.028 local terms energy: -131.229958 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -475.103637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.103637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.619153 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.007 local terms energy: -141.079808 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.410 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -560.855119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004526 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.415 local terms energy: -160.428126 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -558.091016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.867525 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -152.807 Base-Backbone interact. energy: 2.009 local terms energy: -161.664838 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -551.482511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.923372 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.029 local terms energy: -163.092310 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.441 (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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -535.043299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.043299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.563799 (E_RNA) where: Base-Base interactions energy: -380.961 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.020 local terms energy: -154.583450 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -44.865 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -544.200842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.200842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.642293 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.001 local terms energy: -158.383621 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.341 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -538.073601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.621445 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.004 local terms energy: -150.020923 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -511.909490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.909490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187472 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.006 local terms energy: -142.767963 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -506.011933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.011933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.409424 (E_RNA) where: Base-Base interactions energy: -362.368 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.005 local terms energy: -144.036235 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -46.847 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -488.399895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.399895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.515740 (E_RNA) where: Base-Base interactions energy: -358.052 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.129 local terms energy: -130.334874 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -488.731980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.731980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.781935 (E_RNA) where: Base-Base interactions energy: -344.223 where: short stacking energy: -133.348 Base-Backbone interact. energy: -0.046 local terms energy: -145.512952 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -560.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988840 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.295 local terms energy: -170.225016 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -558.740354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824340 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.002 local terms energy: -167.354392 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -559.482539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.482539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.893938 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.010 local terms energy: -167.220058 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -50.955 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -532.665905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.665905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.159219 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.590 local terms energy: -150.020684 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -538.257827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.257827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343643 (E_RNA) where: Base-Base interactions energy: -393.951 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.044 local terms energy: -144.348684 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -48.445 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -528.799074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.799074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.987799 (E_RNA) where: Base-Base interactions energy: -376.370 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.002 local terms energy: -152.616068 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.019 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -508.073614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.073614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.523008 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.023 local terms energy: -134.896445 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -42.253 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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -504.434354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.434354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.776595 (E_RNA) where: Base-Base interactions energy: -364.361 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.038 local terms energy: -140.377898 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -487.117923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.084170 (E_RNA) where: Base-Base interactions energy: -349.947 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.546 local terms energy: -137.591430 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -465.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.720279 (E_RNA) where: Base-Base interactions energy: -339.258 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.104 local terms energy: -127.357948 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -568.110844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226435 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.016 local terms energy: -163.321960 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -553.527650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666820 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.157 local terms energy: -158.329113 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -46.598 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -550.440294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.440294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.713866 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.116 local terms energy: -162.231267 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -544.473143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.473143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583068 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -147.406 Base-Backbone interact. energy: 0.153 local terms energy: -156.294160 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -46.855 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -528.429249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.429249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682593 (E_RNA) where: Base-Base interactions energy: -378.730 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.003 local terms energy: -149.948828 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -530.718244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.718244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.303353 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -151.771 Base-Backbone interact. energy: 0.511 local terms energy: -152.831700 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -496.542071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.542071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893563 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.223 local terms energy: -144.688128 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -506.936503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.936503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.242775 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.004 local terms energy: -130.018243 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -478.203366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.203366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.309857 (E_RNA) where: Base-Base interactions energy: -358.266 where: short stacking energy: -134.513 Base-Backbone interact. energy: -0.298 local terms energy: -119.746640 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -39.884 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: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -487.687357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.687357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.812993 (E_RNA) where: Base-Base interactions energy: -352.401 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.016 local terms energy: -138.147511 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -568.884731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354066 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.002 local terms energy: -167.542066 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -558.492738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.636381 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.045 local terms energy: -163.240795 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.907 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -545.395248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.779775 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.041 local terms energy: -158.899624 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.385 (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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -546.961512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.961512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.064114 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.025 local terms energy: -159.145701 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -536.759957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.759957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.040667 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -144.515 Base-Backbone interact. energy: 0.285 local terms energy: -158.160291 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -511.762365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.946434 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.125 local terms energy: -131.870905 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -507.724053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.724053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.136581 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.001 local terms energy: -138.496739 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -507.549552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.549552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148470 (E_RNA) where: Base-Base interactions energy: -374.081 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.285 local terms energy: -134.285924 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -495.513011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.513011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.877818 (E_RNA) where: Base-Base interactions energy: -364.659 where: short stacking energy: -131.724 Base-Backbone interact. energy: -0.002 local terms energy: -132.144758 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -494.286282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.286282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.049699 (E_RNA) where: Base-Base interactions energy: -362.731 where: short stacking energy: -141.958 Base-Backbone interact. energy: 0.424 local terms energy: -132.742347 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -567.036257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174214 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.239 local terms energy: -163.895297 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -550.069885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491583 (E_RNA) where: Base-Base interactions energy: -390.982 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.158 local terms energy: -160.777587 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -548.632084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.632084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723435 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.009 local terms energy: -158.205943 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -540.311675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.311675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811755 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.001 local terms energy: -151.938356 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -532.546740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.546740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.468561 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.322 local terms energy: -142.562795 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -529.491541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837312 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.002 local terms energy: -154.778001 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -45.368 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -501.332486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.332486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.900002 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.600 local terms energy: -152.194146 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -41.625 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -503.576967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.973266 (E_RNA) where: Base-Base interactions energy: -373.132 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.114 local terms energy: -130.727607 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -492.401866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.401866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298020 (E_RNA) where: Base-Base interactions energy: -360.451 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.369 local terms energy: -132.512593 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -501.790495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.790495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875359 (E_RNA) where: Base-Base interactions energy: -361.985 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.166 local terms energy: -139.724373 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -565.735945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952768 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.001 local terms energy: -169.572442 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -563.806417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978609 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.001 local terms energy: -163.323820 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.172 (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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -550.159961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.159961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.028742 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.001 local terms energy: -156.738594 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -48.372 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -540.045925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.125564 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.004 local terms energy: -155.374897 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -535.821812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.924006 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.000 local terms energy: -147.435751 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -526.343895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.343895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926826 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.206 local terms energy: -150.160627 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -518.110028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.110028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.344897 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.646 local terms energy: -144.828940 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -509.062501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.062501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318283 (E_RNA) where: Base-Base interactions energy: -363.745 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.009 local terms energy: -145.564580 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -482.444212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.444212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.674784 (E_RNA) where: Base-Base interactions energy: -353.711 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.427 local terms energy: -128.536787 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -503.333857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672183 (E_RNA) where: Base-Base interactions energy: -373.493 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.076 local terms energy: -130.613968 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.338 (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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -565.734481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959256 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.001 local terms energy: -160.507990 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -52.243 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -557.804477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396539 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -155.953911 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.976 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: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -545.976644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195284 (E_RNA) where: Base-Base interactions energy: -383.524 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.002 local terms energy: -162.668846 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -540.270595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.270595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482121 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.116 local terms energy: -150.707917 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.181 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -536.328493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.328493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.727229 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.047 local terms energy: -147.585834 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.583 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: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -509.714885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.883836 (E_RNA) where: Base-Base interactions energy: -373.362 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.002 local terms energy: -136.519535 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -511.240853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.240853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.486636 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.007 local terms energy: -137.479808 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -514.608192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.608192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.114042 (E_RNA) where: Base-Base interactions energy: -365.899 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.281 local terms energy: -149.590372 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -503.659774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.659774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847252 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.001 local terms energy: -144.922150 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -489.229286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.229286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471128 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.003 local terms energy: -133.100054 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -569.568959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013949 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.009 local terms energy: -167.234783 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -562.089119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.089119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229390 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.631 local terms energy: -170.558547 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -550.195108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.195108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411590 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.001 local terms energy: -153.133403 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -543.004231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.004231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.800946 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.002 local terms energy: -165.282248 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -525.928354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.928354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.500792 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.157 local terms energy: -156.022357 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -528.445405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.953450 (E_RNA) where: Base-Base interactions energy: -378.004 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.280 local terms energy: -150.669181 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -47.487 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: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -507.749610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.749610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.729416 (E_RNA) where: Base-Base interactions energy: -372.257 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.112 local terms energy: -136.360580 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -503.363210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.363210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.679042 (E_RNA) where: Base-Base interactions energy: -369.529 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.340 local terms energy: -133.810466 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -508.675580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.675580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.780904 (E_RNA) where: Base-Base interactions energy: -353.108 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.008 local terms energy: -156.664757 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -486.792459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.792459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.104296 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.022 local terms energy: -139.891668 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -562.539930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658749 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.585 local terms energy: -162.292353 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -554.358819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381753 (E_RNA) where: Base-Base interactions energy: -394.888 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.009 local terms energy: -160.196921 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -556.968432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.968432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.302666 (E_RNA) where: Base-Base interactions energy: -391.881 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.002 local terms energy: -165.420359 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -541.286343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.573002 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.245 local terms energy: -156.914603 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -539.708125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.708125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510581 (E_RNA) where: Base-Base interactions energy: -376.135 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.008 local terms energy: -164.367818 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.060 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -526.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196488 (E_RNA) where: Base-Base interactions energy: -387.841 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.021 local terms energy: -140.108662 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -511.321886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.321886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974190 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.476 local terms energy: -148.155142 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -500.686447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.686447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.037576 (E_RNA) where: Base-Base interactions energy: -364.383 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.013 local terms energy: -136.642133 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -504.091255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.091255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.239654 (E_RNA) where: Base-Base interactions energy: -355.373 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.008 local terms energy: -148.858535 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -47.395 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -492.750514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.750514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.867563 (E_RNA) where: Base-Base interactions energy: -348.541 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.048 local terms energy: -144.278252 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -555.041385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.184144 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.001 local terms energy: -153.852161 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -555.725209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.725209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009118 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.084 local terms energy: -154.313715 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -554.163828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.163828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586029 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.069 local terms energy: -155.136193 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -539.498452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.673327 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.028 local terms energy: -155.072044 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -527.665777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.665777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.022802 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.005 local terms energy: -143.663906 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -528.983691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.983691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.546959 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -142.883 Base-Backbone interact. energy: -0.160 local terms energy: -154.034790 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -511.281122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.281122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545141 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.001 local terms energy: -131.350777 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -489.204351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.204351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585739 (E_RNA) where: Base-Base interactions energy: -342.070 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.017 local terms energy: -147.499086 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -502.582936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.582936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010481 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.005 local terms energy: -141.191136 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.207 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -489.415296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.415296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.096067 (E_RNA) where: Base-Base interactions energy: -362.947 where: short stacking energy: -142.755 Base-Backbone interact. energy: 0.941 local terms energy: -128.090497 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -555.223885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.502356 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.239 local terms energy: -160.268151 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -557.765357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.765357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181302 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.032 local terms energy: -157.831415 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.894 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -548.917595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990662 (E_RNA) where: Base-Base interactions energy: -386.449 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.000 local terms energy: -162.541474 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.201 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -536.947983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468469 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.003 local terms energy: -150.868827 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -45.735 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -536.986366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.426061 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.013 local terms energy: -152.860030 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -505.672398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.672398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.292113 (E_RNA) where: Base-Base interactions energy: -359.859 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.002 local terms energy: -146.880368 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -518.402502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.402502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.139195 (E_RNA) where: Base-Base interactions energy: -367.087 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.227 local terms energy: -151.825149 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -501.766537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.766537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.847943 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -143.012 Base-Backbone interact. energy: 0.421 local terms energy: -132.588226 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -481.308806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.308806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.857564 (E_RNA) where: Base-Base interactions energy: -348.925 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.419 local terms energy: -132.514227 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -487.025924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.025924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.489460 (E_RNA) where: Base-Base interactions energy: -356.446 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.012 local terms energy: -131.031611 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -41.514 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -574.165949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.165949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221038 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.042 local terms energy: -169.412437 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -551.459883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767534 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.358803 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -552.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273623 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.009 local terms energy: -165.453866 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.714 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -532.368369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.368369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.545513 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.002 local terms energy: -151.731089 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -528.791546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.072242 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.341 local terms energy: -145.448411 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -515.200149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.496977 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.001 local terms energy: -140.364975 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -498.455659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.124567 (E_RNA) where: Base-Base interactions energy: -358.343 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.159 local terms energy: -140.622789 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -499.136956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.136956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.946288 (E_RNA) where: Base-Base interactions energy: -359.452 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.159 local terms energy: -140.334863 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -496.512359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123871 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -136.470 Base-Backbone interact. energy: -0.010 local terms energy: -133.771701 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -483.969217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.969217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197441 (E_RNA) where: Base-Base interactions energy: -347.382 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.007 local terms energy: -136.808476 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -42.941 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -574.957161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.957161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178381 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.003 local terms energy: -171.594192 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -52.363 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -544.063166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.063166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310408 (E_RNA) where: Base-Base interactions energy: -394.073 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.002 local terms energy: -150.236061 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -549.534368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.603545 (E_RNA) where: Base-Base interactions energy: -388.900 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.142 local terms energy: -160.561024 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -546.076953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.076953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.263002 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.045 local terms energy: -156.431098 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -47.865 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: 425 Temperature: 1.100000 Total energy: -523.120452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.120452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.315571 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.124 local terms energy: -138.371076 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -517.274596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.318760 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.041 local terms energy: -135.397125 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -514.159392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.159392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.708228 (E_RNA) where: Base-Base interactions energy: -375.423 where: short stacking energy: -135.551 Base-Backbone interact. energy: 0.158 local terms energy: -139.442559 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -505.824643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.824643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.160474 (E_RNA) where: Base-Base interactions energy: -359.222 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.003 local terms energy: -146.935526 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -484.284414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.284414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.887231 (E_RNA) where: Base-Base interactions energy: -341.036 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.391 local terms energy: -143.460122 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -503.795813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.795813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263214 (E_RNA) where: Base-Base interactions energy: -362.890 where: short stacking energy: -140.055 Base-Backbone interact. energy: -0.022 local terms energy: -141.351232 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -567.243210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.243210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.387937 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.050 local terms energy: -166.168585 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -550.715514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871268 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.721 local terms energy: -162.724244 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -49.565 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -542.354969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070440 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.006 local terms energy: -152.149387 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.123 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -542.981159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.981159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012306 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.007 local terms energy: -158.595563 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -523.843050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.202577 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.038 local terms energy: -152.576272 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -508.886041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.886041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.393223 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.295 local terms energy: -142.457224 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -518.389108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.956794 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.005 local terms energy: -137.805810 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -45.181 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -505.740742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.740742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385671 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.033 local terms energy: -136.958718 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -45.947 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -500.713076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.086442 (E_RNA) where: Base-Base interactions energy: -362.984 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.070 local terms energy: -138.205686 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -480.297135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.297135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839442 (E_RNA) where: Base-Base interactions energy: -356.015 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.292 local terms energy: -124.532421 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -568.288057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.288057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415395 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.005 local terms energy: -166.792416 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -566.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217302 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.004 local terms energy: -161.909393 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.156 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: 427 Temperature: 1.000000 Total energy: -556.131797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.131797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339960 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.003 local terms energy: -152.640891 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.469 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -533.737439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.737439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009283 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.001 local terms energy: -144.142684 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -48.452 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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -529.250902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.250902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.557623 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.029 local terms energy: -146.897316 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -509.364671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.364671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530263 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -144.421 Base-Backbone interact. energy: -1.197 local terms energy: -142.977524 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -42.990 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -498.790359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.790359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.150724 (E_RNA) where: Base-Base interactions energy: -354.524 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.043 local terms energy: -144.584423 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -506.535862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766830 (E_RNA) where: Base-Base interactions energy: -367.598 where: short stacking energy: -142.083 Base-Backbone interact. energy: 0.375 local terms energy: -139.543915 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -43.293 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: 427 Temperature: 1.300000 Total energy: -487.526770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.073942 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.349 local terms energy: -139.521145 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -43.694 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -474.326771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.612703 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.017 local terms energy: -121.499816 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -44.152 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -550.654497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.654497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932310 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.197 local terms energy: -156.178627 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -545.584926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711688 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.004 local terms energy: -152.244485 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -43.367 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -550.939165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278180 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -151.799 Base-Backbone interact. energy: 0.938 local terms energy: -164.869118 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -558.302451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.358023 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.006 local terms energy: -160.260058 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -50.396 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -540.807861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.807861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069837 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.002 local terms energy: -152.303194 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -46.435 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -529.433237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.433237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.503528 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.052 local terms energy: -141.197370 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -520.201171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.840741 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.001 local terms energy: -141.638143 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -506.216172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.216172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562383 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.298 local terms energy: -142.915932 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.141 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: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -505.725282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.725282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.981949 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.005 local terms energy: -128.748985 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -44.220 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -457.728481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.728481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.212952 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.414 local terms energy: -125.175268 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -550.553335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.553335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614892 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.000 local terms energy: -163.163353 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -551.777778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.777778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902092 (E_RNA) where: Base-Base interactions energy: -392.251 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.002 local terms energy: -159.649451 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -542.200184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.422006 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.001 local terms energy: -148.352139 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -541.378702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.378702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053048 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.008 local terms energy: -151.730417 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -538.505601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.040987 (E_RNA) where: Base-Base interactions energy: -382.752 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.001 local terms energy: -156.415534 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -531.122124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.122124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.565799 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.107 local terms energy: -155.993616 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -520.853207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.853207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228956 (E_RNA) where: Base-Base interactions energy: -373.702 where: short stacking energy: -142.288 Base-Backbone interact. energy: -0.001 local terms energy: -147.653424 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.376 (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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -489.328787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.724758 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.254 local terms energy: -136.486377 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -487.449467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.449467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.319971 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -137.292 Base-Backbone interact. energy: 2.955 local terms energy: -126.678802 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -496.366201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.366201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564505 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.003 local terms energy: -130.035959 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -558.499663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037644 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.054 local terms energy: -156.311959 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.856 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -551.268683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715615 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.007 local terms energy: -156.906719 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -548.748608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.961217 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.000 local terms energy: -154.607581 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -532.314445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.314445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535016 (E_RNA) where: Base-Base interactions energy: -387.822 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.001 local terms energy: -146.444749 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -537.545463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.545463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.532197 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.001 local terms energy: -151.344697 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -525.877910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.877910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.594718 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.004 local terms energy: -147.688782 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -43.707 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -497.984539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620180 (E_RNA) where: Base-Base interactions energy: -361.171 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.386 local terms energy: -137.063498 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -43.193 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -503.793698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.793698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072789 (E_RNA) where: Base-Base interactions energy: -369.548 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.008 local terms energy: -134.653055 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -500.611621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.611621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860863 (E_RNA) where: Base-Base interactions energy: -364.995 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.513 local terms energy: -135.352564 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -481.967738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.967738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429256 (E_RNA) where: Base-Base interactions energy: -358.236 where: short stacking energy: -138.064 Base-Backbone interact. energy: -1.458 local terms energy: -122.735812 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -559.759403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000225 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.265 local terms energy: -163.901888 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -562.696164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.810999 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.000 local terms energy: -166.090497 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.632 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -542.191803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.191803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.361466 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.001 local terms energy: -147.510958 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -547.765177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917744 (E_RNA) where: Base-Base interactions energy: -379.544 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.239 local terms energy: -168.134624 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -49.372 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -528.480163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.480163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961612 (E_RNA) where: Base-Base interactions energy: -375.887 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.001 local terms energy: -154.795516 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -530.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366443 (E_RNA) where: Base-Base interactions energy: -379.302 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.935 local terms energy: -150.129347 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -516.738807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.738807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990530 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.059 local terms energy: -145.724751 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -504.266026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.266026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.512593 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.009 local terms energy: -142.313149 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -489.174610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.174610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.327077 (E_RNA) where: Base-Base interactions energy: -366.828 where: short stacking energy: -136.727 Base-Backbone interact. energy: 0.027 local terms energy: -123.206023 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -477.189695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.189695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.226589 (E_RNA) where: Base-Base interactions energy: -347.024 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.043 local terms energy: -131.159850 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -566.857667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012901 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.000 local terms energy: -163.335533 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -548.297836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.297836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.371519 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.070 local terms energy: -155.000493 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -556.494958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718679 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.005 local terms energy: -161.489685 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.736 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: 432 Temperature: 1.050000 Total energy: -541.093895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.093895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.267781 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.469 local terms energy: -154.648493 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.529 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: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -528.798863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.798863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.220243 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.003 local terms energy: -137.067240 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -46.630 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: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -529.328769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.328769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.585681 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.518 local terms energy: -151.699154 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -516.650913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.650913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.804182 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.002 local terms energy: -141.237393 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -495.071461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.071461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764708 (E_RNA) where: Base-Base interactions energy: -353.370 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.257 local terms energy: -142.137338 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -474.780254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.780254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.171898 (E_RNA) where: Base-Base interactions energy: -345.523 where: short stacking energy: -128.298 Base-Backbone interact. energy: 2.009 local terms energy: -131.924058 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -490.569197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.569197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.150183 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.023 local terms energy: -127.180562 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -568.299952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521462 (E_RNA) where: Base-Base interactions energy: -403.970 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.319 local terms energy: -164.232815 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.973 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -562.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229110 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.399 local terms energy: -163.936606 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.446 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -540.604161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.604161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.778117 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.280 local terms energy: -153.147443 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -532.247434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453153 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.064 local terms energy: -146.017195 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -532.608734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.608734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.814715 (E_RNA) where: Base-Base interactions energy: -383.824 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.061 local terms energy: -148.929339 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -516.714274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.714274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.148453 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -146.290 Base-Backbone interact. energy: -0.056 local terms energy: -145.062837 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.914 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: 433 Temperature: 1.200000 Total energy: -518.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694456 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.051 local terms energy: -139.319074 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -491.346456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.346456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484439 (E_RNA) where: Base-Base interactions energy: -355.327 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.063 local terms energy: -136.094078 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -39.072 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -490.225945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.225945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.866497 (E_RNA) where: Base-Base interactions energy: -361.978 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.010 local terms energy: -128.878421 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -483.985149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.985149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.202299 (E_RNA) where: Base-Base interactions energy: -355.353 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.004 local terms energy: -128.845018 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -41.309 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -566.259319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361555 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.000 local terms energy: -156.498075 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -47.935 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -558.047458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211006 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.000 local terms energy: -158.561809 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -542.617278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273254 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.008 local terms energy: -155.429005 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.656 (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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -539.407889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.407889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.431514 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.001 local terms energy: -145.934543 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -542.870990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.870990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.416725 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.002 local terms energy: -154.828831 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -528.439727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.439727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649182 (E_RNA) where: Base-Base interactions energy: -382.861 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.257 local terms energy: -145.530878 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.340 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -526.780275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.780275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.035092 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.008 local terms energy: -150.418385 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -518.103892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.557257 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.003 local terms energy: -132.965433 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -501.541763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.541763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.858577 (E_RNA) where: Base-Base interactions energy: -362.181 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.127 local terms energy: -139.694386 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -496.066481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.521753 (E_RNA) where: Base-Base interactions energy: -360.087 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.633 local terms energy: -135.801773 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -563.430587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702903 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.001 local terms energy: -158.236645 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -556.031909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133972 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.085 local terms energy: -161.165825 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -539.796125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.796125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006888 (E_RNA) where: Base-Base interactions energy: -389.321 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.021 local terms energy: -150.664131 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -539.260153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.719860 (E_RNA) where: Base-Base interactions energy: -382.812 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.281 local terms energy: -156.627325 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -520.592564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.592564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912491 (E_RNA) where: Base-Base interactions energy: -374.018 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.002 local terms energy: -146.891917 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -515.974721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.974721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.419807 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.112 local terms energy: -142.423748 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -44.992 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: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -513.127173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.127173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.500732 (E_RNA) where: Base-Base interactions energy: -380.330 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.001 local terms energy: -133.170369 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.213 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -503.295776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645324 (E_RNA) where: Base-Base interactions energy: -368.403 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.001 local terms energy: -137.504972 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -497.980993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.980993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.476858 (E_RNA) where: Base-Base interactions energy: -361.205 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.007 local terms energy: -139.423533 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -466.207298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.988330 (E_RNA) where: Base-Base interactions energy: -341.979 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.129 local terms energy: -124.880386 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -553.380710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541493 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.003 local terms energy: -164.507657 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -552.021574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106448 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.003 local terms energy: -160.461111 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -536.295564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.628567 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.002 local terms energy: -157.474777 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -518.935554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.935554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.446714 (E_RNA) where: Base-Base interactions energy: -368.545 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.020 local terms energy: -150.881692 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.994 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: 436 Temperature: 1.100000 Total energy: -528.161538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.161538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.434988 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.004 local terms energy: -153.803585 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -517.979732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.979732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.650340 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.589 local terms energy: -145.410187 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -42.145 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -506.577904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.577904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.865353 (E_RNA) where: Base-Base interactions energy: -361.968 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.003 local terms energy: -144.894303 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -509.680828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.680828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.983847 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.004 local terms energy: -133.698005 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -510.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.229189 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.132 local terms energy: -143.015461 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -474.820015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.820015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869736 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -127.913 Base-Backbone interact. energy: -0.028 local terms energy: -130.463218 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -557.049035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099199 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.124 local terms energy: -160.085162 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -45.805 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -544.090572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.090572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.396994 (E_RNA) where: Base-Base interactions energy: -392.969 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.045 local terms energy: -151.382717 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.511 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -550.247585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.488780 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.019 local terms energy: -160.668083 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -49.676 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: 437 Temperature: 1.050000 Total energy: -547.970964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.970964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139144 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.280 local terms energy: -163.214804 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -524.101922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.101922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.283813 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.072 local terms energy: -148.861617 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -46.172 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: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -516.423127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.622443 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.003 local terms energy: -148.333159 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -45.554 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -506.575396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.575396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.703409 (E_RNA) where: Base-Base interactions energy: -360.950 where: short stacking energy: -134.924 Base-Backbone interact. energy: -0.043 local terms energy: -145.709842 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -508.638428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.638428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177814 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.004 local terms energy: -148.764014 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -496.439280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.439280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170423 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.482 local terms energy: -140.390507 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -44.210 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -475.457913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069619 (E_RNA) where: Base-Base interactions energy: -349.740 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.246 local terms energy: -126.083966 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -41.128 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -552.700461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.700461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.974451 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.015 local terms energy: -153.561185 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.393 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -566.577147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.577147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850070 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.041 local terms energy: -169.316607 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -543.731374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.906170 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.000 local terms energy: -157.986625 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -535.197558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.370348 (E_RNA) where: Base-Base interactions energy: -376.828 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.086 local terms energy: -158.456699 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -46.714 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -527.261331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.261331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859550 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.001 local terms energy: -155.106158 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -518.365656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.365656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.033881 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -152.219 Base-Backbone interact. energy: 0.674 local terms energy: -146.927803 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -50.047 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -503.762163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.762163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.386837 (E_RNA) where: Base-Base interactions energy: -364.407 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.213 local terms energy: -139.767517 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -43.233 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -510.296926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722048 (E_RNA) where: Base-Base interactions energy: -370.110 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.184 local terms energy: -140.427568 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -45.661 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -491.770054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.770054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289077 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.280 local terms energy: -133.579020 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -475.091159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.091159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.334308 (E_RNA) where: Base-Base interactions energy: -360.760 where: short stacking energy: -136.004 Base-Backbone interact. energy: 0.105 local terms energy: -114.679468 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -561.674312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.188639 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.472 local terms energy: -157.810493 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -49.936 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -548.019971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.019971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.424892 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.262 local terms energy: -154.211430 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -553.622826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.622826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038940 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.504 local terms energy: -161.548942 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -508.466159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.466159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.577508 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.632 local terms energy: -136.789606 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.502 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: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -547.773381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.773381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.111384 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.001 local terms energy: -159.384157 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -501.392655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.783820 (E_RNA) where: Base-Base interactions energy: -363.726 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.169 local terms energy: -137.888802 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -45.029 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -497.862304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.306609 (E_RNA) where: Base-Base interactions energy: -354.305 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.340 local terms energy: -143.661829 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -44.985 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -512.606251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.606251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606251 (E_RNA) where: Base-Base interactions energy: -369.759 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.175 local terms energy: -142.672772 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -43.664 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -507.478562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.478562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.894235 (E_RNA) where: Base-Base interactions energy: -368.198 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.001 local terms energy: -139.695083 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -476.133023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.133023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.074583 (E_RNA) where: Base-Base interactions energy: -357.460 where: short stacking energy: -137.902 Base-Backbone interact. energy: -0.057 local terms energy: -121.849330 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -553.114268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.114268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.577143 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.002 local terms energy: -163.877409 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -48.761 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -552.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.053846 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.000 local terms energy: -162.979136 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -535.815190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.815190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995091 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.235 local terms energy: -152.790818 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -538.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408239 (E_RNA) where: Base-Base interactions energy: -389.614 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.002 local terms energy: -148.791369 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -45.140 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -538.476764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.536244 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.006 local terms energy: -144.589213 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -47.164 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: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -508.021241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.021241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.440664 (E_RNA) where: Base-Base interactions energy: -356.281 where: short stacking energy: -134.260 Base-Backbone interact. energy: 0.024 local terms energy: -152.183893 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -44.060 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: 440 Temperature: 1.200000 Total energy: -514.886627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.254292 (E_RNA) where: Base-Base interactions energy: -363.418 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.423 local terms energy: -151.413206 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -515.172230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.172230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.344709 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -147.645 Base-Backbone interact. energy: 0.101 local terms energy: -148.224544 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -488.776923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.776923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.518659 (E_RNA) where: Base-Base interactions energy: -357.875 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.003 local terms energy: -131.640062 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -456.505636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.505636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581168 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -133.186 Base-Backbone interact. energy: 0.488 local terms energy: -124.885713 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -566.257436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365230 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.002 local terms energy: -167.440819 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.088 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: 441 Temperature: 0.950000 Total energy: -554.368053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525445 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.043 local terms energy: -157.753949 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.157 (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: 441 Temperature: 1.000000 Total energy: -538.182377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.702747 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.057 local terms energy: -149.002415 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.488 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -540.307158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397081 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.080 local terms energy: -156.039979 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.263 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: 441 Temperature: 1.100000 Total energy: -540.066117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228435 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.576 local terms energy: -150.248490 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -526.776806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.776806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.185490 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.002 local terms energy: -150.947806 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -488.431598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.431598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.969457 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.104 local terms energy: -130.119371 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -507.562376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.562376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.979997 (E_RNA) where: Base-Base interactions energy: -374.943 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.001 local terms energy: -133.035745 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -494.332583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.332583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812117 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.290 local terms energy: -129.212948 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -469.206442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.206442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.556175 (E_RNA) where: Base-Base interactions energy: -338.355 where: short stacking energy: -126.652 Base-Backbone interact. energy: 0.296 local terms energy: -132.497427 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -560.243942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469178 (E_RNA) where: Base-Base interactions energy: -400.025 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.620 local terms energy: -159.824362 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -554.069178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.069178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.252590 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.006 local terms energy: -161.094066 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.256 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -562.237864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859388 (E_RNA) where: Base-Base interactions energy: -402.370 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.003 local terms energy: -160.486622 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.490 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -529.295874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492938 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.239 local terms energy: -147.403119 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.496 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -538.729085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.159034 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.001 local terms energy: -144.975288 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -521.120220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.120220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.518378 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.001 local terms energy: -151.638110 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -510.702428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.771245 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.282 local terms energy: -134.200386 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -46.519 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -514.795002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.041813 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.218 local terms energy: -139.805652 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -492.908337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.908337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.112854 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.650 local terms energy: -135.047228 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -488.807167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.807167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.184520 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.113 local terms energy: -128.452231 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -564.084559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.230720 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.968 local terms energy: -166.224289 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -551.728679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.728679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817268 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.289 local terms energy: -153.756265 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -550.983014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062210 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.001 local terms energy: -152.443605 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.700 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -535.877868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.877868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350928 (E_RNA) where: Base-Base interactions energy: -383.622 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.002 local terms energy: -152.727679 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -48.198 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: 443 Temperature: 1.100000 Total energy: -532.007694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.007694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.129749 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.241 local terms energy: -146.431664 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -525.859096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.859096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.433354 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.122 local terms energy: -143.944116 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -521.674062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.674062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.201852 (E_RNA) where: Base-Base interactions energy: -370.027 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.042 local terms energy: -152.132636 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -503.838952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.838952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.268657 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.026 local terms energy: -131.013624 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -487.861221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.861221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.236520 (E_RNA) where: Base-Base interactions energy: -352.463 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.044 local terms energy: -135.729854 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -475.756577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.756577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.881736 (E_RNA) where: Base-Base interactions energy: -350.657 where: short stacking energy: -136.810 Base-Backbone interact. energy: 1.329 local terms energy: -126.781475 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -555.533448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616263 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.280 local terms energy: -156.580406 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -554.386355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.386355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.646055 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.003 local terms energy: -158.547999 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -558.030642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.271148 (E_RNA) where: Base-Base interactions energy: -400.359 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.043 local terms energy: -157.869897 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -539.867466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.153091 (E_RNA) where: Base-Base interactions energy: -388.051 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.660 local terms energy: -151.442021 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.269 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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -532.682953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.682953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915398 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.002 local terms energy: -151.191569 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -47.428 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -523.208756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.355049 (E_RNA) where: Base-Base interactions energy: -381.483 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.009 local terms energy: -141.863246 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -508.129915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.129915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.607715 (E_RNA) where: Base-Base interactions energy: -373.173 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.001 local terms energy: -136.582425 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -507.937799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.499026 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.002 local terms energy: -141.364383 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -502.446212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.691343 (E_RNA) where: Base-Base interactions energy: -361.402 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.218 local terms energy: -141.071099 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -477.873900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.873900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.334512 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -138.546 Base-Backbone interact. energy: 0.178 local terms energy: -118.674415 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -561.458505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637566 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.003 local terms energy: -160.720972 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.868 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -550.847238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.847238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.999460 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.029 local terms energy: -161.334873 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -543.496782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.567065 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.290 local terms energy: -150.574843 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -535.479296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.078802 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.000 local terms energy: -151.109459 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -539.547803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.547803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703641 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.009 local terms energy: -153.974627 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.832 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: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -522.003787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.003787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458952 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.005 local terms energy: -143.643158 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -46.831 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -512.464123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.464123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.930421 (E_RNA) where: Base-Base interactions energy: -374.072 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.048 local terms energy: -138.963253 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -495.199426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.199426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.644973 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.019 local terms energy: -137.237830 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -490.577723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.577723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.956470 (E_RNA) where: Base-Base interactions energy: -354.551 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.555 local terms energy: -136.195984 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -468.706284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.706284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.406817 (E_RNA) where: Base-Base interactions energy: -336.229 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.156 local terms energy: -133.021051 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -41.436 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -551.969243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.137430 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.019 local terms energy: -155.801585 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -43.779 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: 446 Temperature: 0.950000 Total energy: -559.930348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269207 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.001 local terms energy: -161.679699 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.181 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -549.926692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115786 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.063 local terms energy: -162.360036 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -547.802779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.802779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127456 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.122 local terms energy: -156.051168 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -536.964540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.964540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.238204 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.001 local terms energy: -149.649959 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.411 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: 446 Temperature: 1.150000 Total energy: -534.019910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.019910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438774 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -141.977 Base-Backbone interact. energy: -0.003 local terms energy: -162.042397 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.962 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -512.730605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.730605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.381397 (E_RNA) where: Base-Base interactions energy: -363.282 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.219 local terms energy: -150.576724 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -503.283510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588569 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.164 local terms energy: -132.904661 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -41.510 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -491.368903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.368903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.945544 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.005 local terms energy: -137.968634 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -470.609344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.609344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.460322 (E_RNA) where: Base-Base interactions energy: -341.544 where: short stacking energy: -126.668 Base-Backbone interact. energy: 0.451 local terms energy: -130.366915 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -560.689431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020775 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.041 local terms energy: -171.940862 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -563.278709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.521071 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.107 local terms energy: -159.950047 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -546.642706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.642706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088443 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.002 local terms energy: -155.897844 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -543.997810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525471 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.290 local terms energy: -160.954460 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -543.539084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.857665 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.003 local terms energy: -151.688481 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -518.783267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245661 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -141.381 Base-Backbone interact. energy: -0.158 local terms energy: -145.635042 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -509.195131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.524346 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.062 local terms energy: -141.909959 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -47.327 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: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -503.621126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.621126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950265 (E_RNA) where: Base-Base interactions energy: -366.671 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.024 local terms energy: -137.255091 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -43.613 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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -506.653186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018213 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.020 local terms energy: -126.832075 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -468.164932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.164932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.479014 (E_RNA) where: Base-Base interactions energy: -346.309 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.113 local terms energy: -122.056834 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -42.491 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: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -561.834919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.054513 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.002 local terms energy: -170.945388 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -50.666 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -560.416532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.542335 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.022 local terms energy: -162.869382 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -565.002974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294601 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.003 local terms energy: -166.991115 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -548.083058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.083058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.231316 (E_RNA) where: Base-Base interactions energy: -392.261 where: short stacking energy: -152.528 Base-Backbone interact. energy: 2.765 local terms energy: -158.735807 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.408 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: 448 Temperature: 1.100000 Total energy: -530.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721563 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.000 local terms energy: -146.481207 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -516.967780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463300 (E_RNA) where: Base-Base interactions energy: -370.621 where: short stacking energy: -138.763 Base-Backbone interact. energy: 1.604 local terms energy: -148.446802 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -44.289 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -521.069345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.522407 (E_RNA) where: Base-Base interactions energy: -367.381 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.394 local terms energy: -153.747001 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -46.457 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -492.607322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.607322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930340 (E_RNA) where: Base-Base interactions energy: -358.798 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.239 local terms energy: -135.509496 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -500.337382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.337382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.469387 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.157 local terms energy: -151.807294 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -463.237241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.620140 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -126.406 Base-Backbone interact. energy: 0.278 local terms energy: -116.509347 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -5.598 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -563.187886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.460785 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.002 local terms energy: -163.728747 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -48.982 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: 449 Temperature: 0.950000 Total energy: -560.156031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387002 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.001 local terms energy: -167.136440 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.556 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -544.591504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.591504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.034449 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.003 local terms energy: -152.493100 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -543.077011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.304455 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.001 local terms energy: -155.278216 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -529.767837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.767837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.951846 (E_RNA) where: Base-Base interactions energy: -379.805 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.003 local terms energy: -150.143999 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.590 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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -522.269776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.269776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.483990 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.044 local terms energy: -146.198719 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.392 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -525.435756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565216 (E_RNA) where: Base-Base interactions energy: -384.421 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.007 local terms energy: -141.136372 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -494.608045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.608045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.788974 (E_RNA) where: Base-Base interactions energy: -351.760 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.022 local terms energy: -143.007255 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -487.490811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.490811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.233807 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.077 local terms energy: -129.661237 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -474.655025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.655025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.936719 (E_RNA) where: Base-Base interactions energy: -348.551 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.033 local terms energy: -126.353003 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.485 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -566.432868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.834830 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.001 local terms energy: -165.189068 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -554.927034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956109 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.009 local terms energy: -157.264891 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -45.097 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -547.467556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.467556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555537 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.007 local terms energy: -154.264982 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -47.346 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -541.881757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097804 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.004 local terms energy: -155.218937 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -540.018438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.018438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728735 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.008 local terms energy: -156.250400 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -514.376267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.545533 (E_RNA) where: Base-Base interactions energy: -371.233 where: short stacking energy: -144.653 Base-Backbone interact. energy: -1.220 local terms energy: -142.093238 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -529.966502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.966502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.121251 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.014 local terms energy: -148.196641 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.141 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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -498.406512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.406512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.148554 (E_RNA) where: Base-Base interactions energy: -365.929 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.081 local terms energy: -133.138563 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -482.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.606139 (E_RNA) where: Base-Base interactions energy: -355.634 where: short stacking energy: -131.470 Base-Backbone interact. energy: 0.890 local terms energy: -127.862075 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -492.928971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.552042 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.004 local terms energy: -136.712242 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -572.729744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.729744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.063920 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.004 local terms energy: -166.259511 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -557.429773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.429773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.917293 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -158.421517 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -551.515628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832397 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.125 local terms energy: -159.636504 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.812 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -535.426632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.426632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254030 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.001 local terms energy: -157.493400 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -534.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348459 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.028 local terms energy: -157.790529 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -51.029 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -531.533330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.533330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.655174 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.006 local terms energy: -152.772317 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -514.509840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.509840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314118 (E_RNA) where: Base-Base interactions energy: -371.691 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.051 local terms energy: -143.571997 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -514.097776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.097776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.636714 (E_RNA) where: Base-Base interactions energy: -368.287 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.351 local terms energy: -145.998957 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -43.422 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: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -482.933899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.933899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.552459 (E_RNA) where: Base-Base interactions energy: -351.735 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.004 local terms energy: -131.813083 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -44.602 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -486.159164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.159164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981363 (E_RNA) where: Base-Base interactions energy: -355.863 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.443 local terms energy: -130.675567 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -42.331 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -576.195906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402885 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.000 local terms energy: -172.292416 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.500 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: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -550.816422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.816422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.066934 (E_RNA) where: Base-Base interactions energy: -391.361 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.608 local terms energy: -159.098199 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.599 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -565.361488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.361488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.126031 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.043 local terms energy: -170.562443 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -48.604 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: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -542.840223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.840223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580707 (E_RNA) where: Base-Base interactions energy: -388.003 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.006 local terms energy: -156.025670 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -547.730328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.316711 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.000 local terms energy: -155.802427 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -533.601637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.601637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.841515 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.722 local terms energy: -160.135759 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -525.093726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.093726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415144 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.075 local terms energy: -144.628089 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -511.020644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.020644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.220378 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.001 local terms energy: -143.564291 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -494.248377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.248377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551970 (E_RNA) where: Base-Base interactions energy: -352.506 where: short stacking energy: -134.977 Base-Backbone interact. energy: -0.041 local terms energy: -142.004470 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -468.053773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.053773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.037873 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.073 local terms energy: -123.151455 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -562.184741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208428 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.289 local terms energy: -158.738363 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -50.353 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: 453 Temperature: 0.950000 Total energy: -551.184814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.184814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393602 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.001 local terms energy: -153.629332 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.588 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: 453 Temperature: 1.000000 Total energy: -547.743361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.989431 (E_RNA) where: Base-Base interactions energy: -382.753 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.000 local terms energy: -165.236229 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -539.428038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.831538 (E_RNA) where: Base-Base interactions energy: -384.233 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.001 local terms energy: -155.596757 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -520.628980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.628980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.971568 (E_RNA) where: Base-Base interactions energy: -369.477 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.361 local terms energy: -151.492003 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -515.845108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.845108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.032788 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.358 local terms energy: -142.283731 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -508.645634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.645634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.078648 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.168 local terms energy: -142.334920 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.439 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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -516.305850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.305850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.733713 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.046 local terms energy: -142.214670 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -489.176998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.176998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972763 (E_RNA) where: Base-Base interactions energy: -344.572 where: short stacking energy: -131.184 Base-Backbone interact. energy: -0.171 local terms energy: -145.230296 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -471.432425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.432425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.050291 (E_RNA) where: Base-Base interactions energy: -329.135 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.627 local terms energy: -142.288221 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -43.533 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -556.082390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.082390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.169137 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.036 local terms energy: -163.894610 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -549.491578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.491578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521844 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.479 local terms energy: -157.217806 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -50.408 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -552.373368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833555 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.189 local terms energy: -158.375441 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.099 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: 454 Temperature: 1.050000 Total energy: -543.941542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.941542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012088 (E_RNA) where: Base-Base interactions energy: -395.563 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.006 local terms energy: -148.442735 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -523.053010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.435650 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.282 local terms energy: -148.729524 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -47.401 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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -517.111758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.111758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287811 (E_RNA) where: Base-Base interactions energy: -377.544 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.037 local terms energy: -139.706881 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -523.017829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.017829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.229998 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -153.922 Base-Backbone interact. energy: 0.083 local terms energy: -142.281472 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.547 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -499.129183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.129183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007105 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.065 local terms energy: -141.303002 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -493.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.291525 (E_RNA) where: Base-Base interactions energy: -355.173 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.013 local terms energy: -139.129394 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -479.501914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.501914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.932526 (E_RNA) where: Base-Base interactions energy: -360.784 where: short stacking energy: -138.458 Base-Backbone interact. energy: -0.031 local terms energy: -119.117862 where: bonds (distance) C4'-P energy: -5.933 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -555.075214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188593 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.665 local terms energy: -153.906799 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -550.326232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.326232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.558548 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.217 local terms energy: -159.230673 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.219 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -548.110412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.184236 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.617 local terms energy: -157.556073 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.681 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -538.515639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.515639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.677501 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.004 local terms energy: -152.209650 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.446 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: 455 Temperature: 1.100000 Total energy: -526.539288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.046996 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.241 local terms energy: -147.139590 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -527.316087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.316087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.892862 (E_RNA) where: Base-Base interactions energy: -371.085 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.001 local terms energy: -156.806953 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -47.923 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -519.455387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.455387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.035444 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.025 local terms energy: -150.627211 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -513.960071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.960071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.439206 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.003 local terms energy: -147.063689 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.946 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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -493.144916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.144916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.074317 (E_RNA) where: Base-Base interactions energy: -358.250 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.180 local terms energy: -135.644233 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.929 (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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -470.724615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337554 (E_RNA) where: Base-Base interactions energy: -338.439 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.004 local terms energy: -132.894528 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -560.251909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318223 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.092 local terms energy: -159.395664 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.081 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -550.302794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.302794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.591461 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.035 local terms energy: -155.286154 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.129 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: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -545.745829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212251 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.008 local terms energy: -162.307695 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -540.012569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.012569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081525 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.574 local terms energy: -155.554968 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -45.274 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: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -535.626082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195307 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.058 local terms energy: -153.123498 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -523.264069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.375056 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.016 local terms energy: -149.168206 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -512.783390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.783390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.534419 (E_RNA) where: Base-Base interactions energy: -365.484 where: short stacking energy: -136.298 Base-Backbone interact. energy: -0.003 local terms energy: -148.047358 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -45.215 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -504.829363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.829363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918388 (E_RNA) where: Base-Base interactions energy: -374.867 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.081 local terms energy: -129.970911 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -478.086582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.941937 (E_RNA) where: Base-Base interactions energy: -341.934 where: short stacking energy: -128.402 Base-Backbone interact. energy: -1.387 local terms energy: -135.620962 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -484.949651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.949651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.264299 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -132.204 Base-Backbone interact. energy: -0.012 local terms energy: -132.581536 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -549.574187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.752555 (E_RNA) where: Base-Base interactions energy: -389.820 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.001 local terms energy: -159.931971 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -46.153 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: 457 Temperature: 0.950000 Total energy: -558.848264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.848264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271410 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.004 local terms energy: -160.861620 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -531.838569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043743 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.044 local terms energy: -147.443580 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -542.973070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029054 (E_RNA) where: Base-Base interactions energy: -390.967 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.006 local terms energy: -152.055742 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.291 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -532.252389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.601831 (E_RNA) where: Base-Base interactions energy: -381.619 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.002 local terms energy: -150.980499 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.054 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -522.529808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.529808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011572 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.048 local terms energy: -150.845362 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -521.547700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257632 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.007 local terms energy: -140.112148 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -507.733388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.390509 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.199 local terms energy: -139.222977 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -41.462 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -491.765999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.765999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.422987 (E_RNA) where: Base-Base interactions energy: -361.689 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.011 local terms energy: -131.068716 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -505.717562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.717562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385991 (E_RNA) where: Base-Base interactions energy: -356.441 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.079 local terms energy: -149.866311 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -567.005457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350721 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.001 local terms energy: -166.154483 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -563.688680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942974 (E_RNA) where: Base-Base interactions energy: -397.482 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.003 local terms energy: -166.457451 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.206 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: 458 Temperature: 1.000000 Total energy: -542.476731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.476731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745507 (E_RNA) where: Base-Base interactions energy: -388.206 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.023 local terms energy: -154.873576 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -540.836473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.081061 (E_RNA) where: Base-Base interactions energy: -380.746 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.056 local terms energy: -160.279190 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -528.616473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.616473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070468 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.001 local terms energy: -150.125271 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -524.942711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058678 (E_RNA) where: Base-Base interactions energy: -380.399 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.003 local terms energy: -145.657488 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -507.388007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751702 (E_RNA) where: Base-Base interactions energy: -371.151 where: short stacking energy: -145.006 Base-Backbone interact. energy: 1.735 local terms energy: -138.335319 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -44.931 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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -518.908566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124711 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.002 local terms energy: -141.228631 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -48.810 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -500.176081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.176081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222965 (E_RNA) where: Base-Base interactions energy: -363.007 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.339 local terms energy: -138.074133 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -492.178147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.178147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.308940 (E_RNA) where: Base-Base interactions energy: -356.758 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.001 local terms energy: -136.549559 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -570.077189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471213 (E_RNA) where: Base-Base interactions energy: -405.170 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.041 local terms energy: -165.321338 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -553.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002786 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.001 local terms energy: -159.264307 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -547.820706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.991155 (E_RNA) where: Base-Base interactions energy: -396.903 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.010 local terms energy: -152.302952 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -536.860381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206123 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.178 local terms energy: -157.568679 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -523.348452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.348452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.903667 (E_RNA) where: Base-Base interactions energy: -373.377 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.416 local terms energy: -150.110410 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -47.969 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -522.711832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.711832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.066813 (E_RNA) where: Base-Base interactions energy: -380.107 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.015 local terms energy: -142.944958 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -521.334321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.334321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.644527 (E_RNA) where: Base-Base interactions energy: -388.576 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.290 local terms energy: -132.778296 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -506.547760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991297 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.242 local terms energy: -140.331570 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -501.032761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.032761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338027 (E_RNA) where: Base-Base interactions energy: -369.930 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.067 local terms energy: -131.340929 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -44.104 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -490.959095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.959095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.573542 (E_RNA) where: Base-Base interactions energy: -352.975 where: short stacking energy: -133.676 Base-Backbone interact. energy: 0.097 local terms energy: -142.850909 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -563.361973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.361973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548177 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.000 local terms energy: -161.045520 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -549.999741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.999741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545389 (E_RNA) where: Base-Base interactions energy: -388.929 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.062 local terms energy: -162.179464 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -551.478206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.478206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789853 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -158.807 Base-Backbone interact. energy: 2.036 local terms energy: -153.738257 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -537.149819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.363888 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.400 local terms energy: -157.145466 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -532.791799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.791799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.022557 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.157 local terms energy: -146.594861 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -511.297698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.297698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.466240 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -140.404 Base-Backbone interact. energy: 1.082 local terms energy: -136.959874 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -507.808547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.808547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.292042 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.261 local terms energy: -145.353437 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -45.474 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -506.719900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.719900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.988775 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.001 local terms energy: -143.227378 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -479.536822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.536822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.390826 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.249 local terms energy: -128.419057 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -494.721162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.721162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.137787 (E_RNA) where: Base-Base interactions energy: -357.607 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.184 local terms energy: -138.460836 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -566.200423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501116 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.001 local terms energy: -168.559937 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.575 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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -549.764080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.764080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.087940 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.042 local terms energy: -160.319230 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -549.009995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073840 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.242 local terms energy: -154.338075 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -527.770889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.770889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.186071 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.012 local terms energy: -152.668690 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -43.811 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: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -529.368961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664206 (E_RNA) where: Base-Base interactions energy: -376.565 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.001 local terms energy: -153.098555 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -516.878877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.878877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.219975 (E_RNA) where: Base-Base interactions energy: -366.767 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.030 local terms energy: -150.423293 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -523.158364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.158364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522573 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.086 local terms energy: -141.121218 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -45.046 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: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -509.334786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.977279 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.101 local terms energy: -144.365038 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -517.181365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.181365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.481637 (E_RNA) where: Base-Base interactions energy: -373.854 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.003 local terms energy: -143.625239 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -488.140648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.140648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.807889 (E_RNA) where: Base-Base interactions energy: -359.107 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.007 local terms energy: -129.918947 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -561.089610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497291 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.003 local terms energy: -158.387260 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -552.914338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197032 (E_RNA) where: Base-Base interactions energy: -395.391 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.008 local terms energy: -157.798193 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -546.471027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.471027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517638 (E_RNA) where: Base-Base interactions energy: -391.271 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.285 local terms energy: -155.105966 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -549.341150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.452584 (E_RNA) where: Base-Base interactions energy: -385.136 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.082 local terms energy: -164.234593 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.854 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -529.585051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.585051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.830554 (E_RNA) where: Base-Base interactions energy: -380.990 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.009 local terms energy: -148.831020 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.562 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -527.471928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.471928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.779121 (E_RNA) where: Base-Base interactions energy: -389.791 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.007 local terms energy: -137.981359 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -523.732033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.732033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.199708 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.336 local terms energy: -142.561059 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -509.634887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.634887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799690 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.003 local terms energy: -143.218877 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -501.705311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351218 (E_RNA) where: Base-Base interactions energy: -364.258 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.003 local terms energy: -138.089549 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -42.431 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: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -482.395060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.395060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.616612 (E_RNA) where: Base-Base interactions energy: -348.254 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.003 local terms energy: -135.359709 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -564.840665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963171 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.004 local terms energy: -160.775979 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.495 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: 463 Temperature: 0.950000 Total energy: -555.287242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.287242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389211 (E_RNA) where: Base-Base interactions energy: -398.749 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.001 local terms energy: -156.638860 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -549.845553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877171 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.001 local terms energy: -157.759207 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.032 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -545.994830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.994830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.481358 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.887 local terms energy: -157.345115 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -531.186977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.186977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150606 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.033 local terms energy: -153.079227 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -528.150283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.150283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.331711 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.165 local terms energy: -149.834999 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -516.102307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.102307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.576864 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.129 local terms energy: -143.465835 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -508.085619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.085619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634960 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.002 local terms energy: -143.002697 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -514.951630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.658143 (E_RNA) where: Base-Base interactions energy: -374.902 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.597 local terms energy: -140.158753 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -45.274 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -502.229499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.229499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.741927 (E_RNA) where: Base-Base interactions energy: -361.033 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.013 local terms energy: -141.695990 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -552.754412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.754412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854321 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.008 local terms energy: -154.706527 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -47.116 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -557.731636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.012361 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.487 local terms energy: -162.094281 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -560.455157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.455157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.647237 (E_RNA) where: Base-Base interactions energy: -393.924 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.722204 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -534.604480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.604480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.974999 (E_RNA) where: Base-Base interactions energy: -384.630 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.158 local terms energy: -150.187333 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -534.143196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.143196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362833 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.003 local terms energy: -157.426704 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -50.592 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: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -526.873688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.873688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.372721 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.002 local terms energy: -148.216225 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -511.134202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.134202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.358423 (E_RNA) where: Base-Base interactions energy: -366.291 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.000 local terms energy: -145.066515 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -496.991399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.248672 (E_RNA) where: Base-Base interactions energy: -357.589 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.035 local terms energy: -139.624865 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -43.888 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -501.686165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.686165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455767 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.024 local terms energy: -134.081838 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -486.324111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.324111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.855956 (E_RNA) where: Base-Base interactions energy: -347.458 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.311 local terms energy: -139.087017 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -44.323 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: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -554.387925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564853 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.026 local terms energy: -160.542153 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -47.258 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: 465 Temperature: 0.950000 Total energy: -552.180761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220392 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.141 local terms energy: -151.397313 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -541.606423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.606423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.099415 (E_RNA) where: Base-Base interactions energy: -381.551 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.004 local terms energy: -160.544360 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -46.991 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -544.426628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.426628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.561878 (E_RNA) where: Base-Base interactions energy: -390.576 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.260 local terms energy: -155.500780 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -518.671047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.671047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.883645 (E_RNA) where: Base-Base interactions energy: -370.378 where: short stacking energy: -144.460 Base-Backbone interact. energy: 0.713 local terms energy: -149.218965 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -45.558 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -518.502887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.550037 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.396 local terms energy: -155.884731 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -520.327950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.738996 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -147.648 Base-Backbone interact. energy: 0.656 local terms energy: -146.389936 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -509.545457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.545457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325818 (E_RNA) where: Base-Base interactions energy: -364.182 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.018 local terms energy: -146.125721 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -43.420 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: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -479.675723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.675723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.094153 (E_RNA) where: Base-Base interactions energy: -346.545 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.002 local terms energy: -133.547015 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -472.063827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.063827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.558642 (E_RNA) where: Base-Base interactions energy: -351.918 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.274 local terms energy: -120.366530 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -551.713150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795974 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.239 local terms energy: -154.945240 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -564.648040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.648040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878150 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.005 local terms energy: -160.102123 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -542.110097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.213211 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.212 local terms energy: -154.914381 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -541.990361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.274733 (E_RNA) where: Base-Base interactions energy: -382.982 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.128 local terms energy: -159.264224 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -522.501633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.501633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584402 (E_RNA) where: Base-Base interactions energy: -378.379 where: short stacking energy: -144.715 Base-Backbone interact. energy: -0.092 local terms energy: -144.112729 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -45.305 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -525.126052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.126052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.291027 (E_RNA) where: Base-Base interactions energy: -376.562 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.283 local terms energy: -148.446063 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -44.015 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -511.799362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.799362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972079 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.033 local terms energy: -140.000719 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -509.131007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.131007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.755936 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.012 local terms energy: -147.583310 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -486.843066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.843066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.476938 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -138.277 Base-Backbone interact. energy: -0.196 local terms energy: -137.045895 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -475.147326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.147326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.978124 (E_RNA) where: Base-Base interactions energy: -346.686 where: short stacking energy: -126.184 Base-Backbone interact. energy: 0.716 local terms energy: -130.007576 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -553.949917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001319 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.329788 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -555.576936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860871 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.001 local terms energy: -157.822587 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -557.919780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082972 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.005 local terms energy: -156.248592 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -547.942888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.315695 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.003 local terms energy: -159.046402 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.210 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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -526.234603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.234603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358932 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.170 local terms energy: -147.632505 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -46.372 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -517.031533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.031533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.028052 (E_RNA) where: Base-Base interactions energy: -368.161 where: short stacking energy: -144.673 Base-Backbone interact. energy: 0.445 local terms energy: -150.311866 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -510.187275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.187275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.365572 (E_RNA) where: Base-Base interactions energy: -371.848 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.127 local terms energy: -138.390981 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -500.212726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.212726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.890587 (E_RNA) where: Base-Base interactions energy: -363.935 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.054 local terms energy: -136.902003 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -39.812 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -493.659942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.659942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.071603 (E_RNA) where: Base-Base interactions energy: -347.871 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.281 local terms energy: -147.939606 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -489.911816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.388466 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.003 local terms energy: -134.318319 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -565.112483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270463 (E_RNA) where: Base-Base interactions energy: -398.697 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.001 local terms energy: -166.572840 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.131 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: 468 Temperature: 0.950000 Total energy: -556.549108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629072 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.157 local terms energy: -158.120130 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -542.185230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.185230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363540 (E_RNA) where: Base-Base interactions energy: -381.084 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.239 local terms energy: -161.368462 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -555.361283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704503 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.041 local terms energy: -164.336668 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.610 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: 468 Temperature: 1.100000 Total energy: -541.908292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.908292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009807 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -148.088 Base-Backbone interact. energy: 0.545 local terms energy: -151.903318 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -522.707068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.933282 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.002 local terms energy: -149.686180 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -46.983 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -509.203464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.203464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.655726 (E_RNA) where: Base-Base interactions energy: -366.696 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.306 local terms energy: -142.654062 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -523.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242390 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.192 local terms energy: -150.694659 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -490.843841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.381285 (E_RNA) where: Base-Base interactions energy: -366.188 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.010 local terms energy: -125.183183 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -43.951 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -466.601140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.601140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.105360 (E_RNA) where: Base-Base interactions energy: -337.917 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.004 local terms energy: -130.888288 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -563.630606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160594 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.007 local terms energy: -171.818339 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -49.286 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -554.069529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.069529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.351071 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.037 local terms energy: -169.344359 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -550.692679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.911167 (E_RNA) where: Base-Base interactions energy: -385.096 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.575 local terms energy: -165.239949 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -49.847 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -547.336772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.336772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.586524 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.002 local terms energy: -154.378508 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -47.045 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: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -535.855628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.855628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.994798 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.008 local terms energy: -151.151197 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -527.168198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.168198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.613305 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.306759 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.867 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -520.043876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.043876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.320144 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.376 local terms energy: -141.616421 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -43.510 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: 469 Temperature: 1.250000 Total energy: -519.558161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.558161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970311 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.127 local terms energy: -153.570985 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -494.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.840232 (E_RNA) where: Base-Base interactions energy: -356.989 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.573 local terms energy: -137.278165 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -465.201907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.529979 (E_RNA) where: Base-Base interactions energy: -351.482 where: short stacking energy: -127.569 Base-Backbone interact. energy: -0.012 local terms energy: -114.248359 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -558.287448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.287448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531814 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.002 local terms energy: -161.508598 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.244 (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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -560.260191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.260191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923695 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.002 local terms energy: -157.833934 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -568.170779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.170779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416114 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.031 local terms energy: -170.998445 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -48.914 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: 470 Temperature: 1.050000 Total energy: -551.845004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.109656 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.002 local terms energy: -156.447694 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -538.192463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.735346 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.123 local terms energy: -158.855454 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -529.052839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.052839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.478856 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.002 local terms energy: -145.904585 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -510.761028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.761028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.128024 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.212 local terms energy: -142.180014 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -43.944 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: 470 Temperature: 1.250000 Total energy: -506.814920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.814920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.057146 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.001 local terms energy: -146.881067 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -505.193399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.193399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.398257 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.162 local terms energy: -136.928582 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.205 (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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -451.271502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.271502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143144 (E_RNA) where: Base-Base interactions energy: -338.419 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.104 local terms energy: -113.619827 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -38.790 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) out arg RESULTS//1/akt3-56114d51_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -560.016648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166435 (E_RNA) where: Base-Base interactions energy: -398.885 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.577 local terms energy: -161.531091 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -557.817574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.020891 (E_RNA) where: Base-Base interactions energy: -395.246 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.397 local terms energy: -162.377895 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -549.555173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871868 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.001 local terms energy: -155.094314 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -551.984164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.984164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.402990 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.025 local terms energy: -155.114407 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -533.224118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.224118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.336630 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.042 local terms energy: -148.721911 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -521.527295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.527295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.904954 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -145.824 Base-Backbone interact. energy: 1.032 local terms energy: -147.070524 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -42.848 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: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -523.316928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.316928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.009450 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.000 local terms energy: -141.105450 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -507.376274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.527992 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.011 local terms energy: -144.541726 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -522.237847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.237847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738363 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.001 local terms energy: -141.153105 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -481.547910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.547910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.296179 (E_RNA) where: Base-Base interactions energy: -362.334 where: short stacking energy: -130.473 Base-Backbone interact. energy: -0.007 local terms energy: -119.955295 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)